DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H12C71F4 by Materials Project

Abstract

(C3H4)3(C31F2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two mesitylene molecules and two C31F2 clusters. In each C31F2 cluster, there are sixty-two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.28–1.81 Å. In the second C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.16 Å) and one longer (1.39 Å) C–C bond length. In the fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.30 Å) and one longer (1.33 Å) C–C bond length. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.12 Å) and one longer (1.57 Å) C–C bond length. In the sixth C site, C is bonded in a distorted trigonalmore » non-coplanar geometry to three C atoms. There is one shorter (1.14 Å) and one longer (1.58 Å) C–C bond length. In the seventh C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.55 Å) and one longer (1.72 Å) C–C bond length. In the eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.38 Å. In the ninth C site, C is bonded in a 1-coordinate geometry to two C and two F atoms. There is one shorter (1.27 Å) and one longer (1.82 Å) C–C bond length. There is one shorter (1.20 Å) and one longer (1.70 Å) C–F bond length. In the tenth C site, C is bonded in a 2-coordinate geometry to two C and two F atoms. There is one shorter (1.38 Å) and one longer (1.70 Å) C–C bond length. There is one shorter (1.36 Å) and one longer (1.74 Å) C–F bond length. In the eleventh C site, C is bonded in a 2-coordinate geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.32–1.67 Å. In the twelfth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–C bond length. In the thirteenth C site, C is bonded in a 4-coordinate geometry to four C atoms. There is one shorter (1.63 Å) and one longer (1.71 Å) C–C bond length. In the fourteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.15 Å) and one longer (1.57 Å) C–C bond length. In the fifteenth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.72 Å. In the sixteenth C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.62 Å) C–C bond length. In the seventeenth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.47 Å) and one longer (1.90 Å) C–C bond length. In the eighteenth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.59 Å) and one longer (1.90 Å) C–C bond length. In the nineteenth C site, C is bonded in a 4-coordinate geometry to four C atoms. The C–C bond length is 1.44 Å. In the twentieth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.25 Å) and one longer (1.81 Å) C–C bond length. In the twenty-first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) C–C bond length. In the twenty-second C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.18 Å. In the twenty-third C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.22 Å) and one longer (1.61 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.46 Å) and one longer (1.63 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a distorted tetrahedral geometry to four C atoms. The C–C bond length is 1.78 Å. In the twenty-sixth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) C–C bond length. In the twenty-seventh C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.17 Å) and one longer (1.92 Å) C–C bond length. In the twenty-eighth C site, C is bonded in a 1-coordinate geometry to three C atoms. The C–C bond length is 1.79 Å. In the twenty-ninth C site, C is bonded in a 1-coordinate geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.10–1.87 Å. In the thirtieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.81 Å. In the thirty-first C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.29 Å) and one longer (1.53 Å) C–C bond length. In the thirty-second C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.55 Å. In the thirty-third C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There is one shorter (1.54 Å) and one longer (1.58 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.84 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.57 Å. In the thirty-sixth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.40 Å. In the thirty-seventh C site, C is bonded in a 2-coordinate geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.33–1.91 Å. In the thirty-eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.58 Å) and one longer (1.73 Å) C–C bond length. In the thirty-ninth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.14 Å. In the fortieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.51 Å. In the forty-first C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.29 Å) and one longer (1.80 Å) C–C bond length. In the forty-second C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.53 Å) and one longer (1.90 Å) C–C bond length. In the forty-third C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.54 Å. In the forty-fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.83 Å. In the forty-fifth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.55 Å) and one longer (1.59 Å) C–C bond length. In the forty-sixth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.41 Å. In the forty-seventh C site, C is bonded in a 2-coordinate geometry to four C atoms. The C–C bond length is 1.33 Å. In the forty-eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.75 Å. In the forty-ninth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.14 Å. In the fiftieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.61 Å. In the fifty-first C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.25 Å. In the fifty-second C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-third C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.63 Å. In the fifty-fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.51 Å. In the fifty-fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.16 Å. In the fifty-sixth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.79 Å. In the fifty-seventh C site, C is bonded in a 1-coordinate geometry to four C atoms. The C–C bond length is 1.10 Å. In the fifty-eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.64 Å. In the fifty-ninth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.43 Å. In the sixtieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.50 Å. In the sixty-first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.78 Å. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196283
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H12C71F4; C-F-H
OSTI Identifier:
1690944
DOI:
https://doi.org/10.17188/1690944

Citation Formats

The Materials Project. Materials Data on H12C71F4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1690944.
The Materials Project. Materials Data on H12C71F4 by Materials Project. United States. doi:https://doi.org/10.17188/1690944
The Materials Project. 2019. "Materials Data on H12C71F4 by Materials Project". United States. doi:https://doi.org/10.17188/1690944. https://www.osti.gov/servlets/purl/1690944. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1690944,
title = {Materials Data on H12C71F4 by Materials Project},
author = {The Materials Project},
abstractNote = {(C3H4)3(C31F2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two mesitylene molecules and two C31F2 clusters. In each C31F2 cluster, there are sixty-two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.28–1.81 Å. In the second C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.16 Å) and one longer (1.39 Å) C–C bond length. In the fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.30 Å) and one longer (1.33 Å) C–C bond length. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.12 Å) and one longer (1.57 Å) C–C bond length. In the sixth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.14 Å) and one longer (1.58 Å) C–C bond length. In the seventh C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.55 Å) and one longer (1.72 Å) C–C bond length. In the eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.38 Å. In the ninth C site, C is bonded in a 1-coordinate geometry to two C and two F atoms. There is one shorter (1.27 Å) and one longer (1.82 Å) C–C bond length. There is one shorter (1.20 Å) and one longer (1.70 Å) C–F bond length. In the tenth C site, C is bonded in a 2-coordinate geometry to two C and two F atoms. There is one shorter (1.38 Å) and one longer (1.70 Å) C–C bond length. There is one shorter (1.36 Å) and one longer (1.74 Å) C–F bond length. In the eleventh C site, C is bonded in a 2-coordinate geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.32–1.67 Å. In the twelfth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–C bond length. In the thirteenth C site, C is bonded in a 4-coordinate geometry to four C atoms. There is one shorter (1.63 Å) and one longer (1.71 Å) C–C bond length. In the fourteenth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.15 Å) and one longer (1.57 Å) C–C bond length. In the fifteenth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.72 Å. In the sixteenth C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.62 Å) C–C bond length. In the seventeenth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.47 Å) and one longer (1.90 Å) C–C bond length. In the eighteenth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.59 Å) and one longer (1.90 Å) C–C bond length. In the nineteenth C site, C is bonded in a 4-coordinate geometry to four C atoms. The C–C bond length is 1.44 Å. In the twentieth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.25 Å) and one longer (1.81 Å) C–C bond length. In the twenty-first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) C–C bond length. In the twenty-second C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.18 Å. In the twenty-third C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.22 Å) and one longer (1.61 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.46 Å) and one longer (1.63 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a distorted tetrahedral geometry to four C atoms. The C–C bond length is 1.78 Å. In the twenty-sixth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) C–C bond length. In the twenty-seventh C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.17 Å) and one longer (1.92 Å) C–C bond length. In the twenty-eighth C site, C is bonded in a 1-coordinate geometry to three C atoms. The C–C bond length is 1.79 Å. In the twenty-ninth C site, C is bonded in a 1-coordinate geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.10–1.87 Å. In the thirtieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.81 Å. In the thirty-first C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.29 Å) and one longer (1.53 Å) C–C bond length. In the thirty-second C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.55 Å. In the thirty-third C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There is one shorter (1.54 Å) and one longer (1.58 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.84 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.57 Å. In the thirty-sixth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.40 Å. In the thirty-seventh C site, C is bonded in a 2-coordinate geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.33–1.91 Å. In the thirty-eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.58 Å) and one longer (1.73 Å) C–C bond length. In the thirty-ninth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.14 Å. In the fortieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.51 Å. In the forty-first C site, C is bonded in a 3-coordinate geometry to three C atoms. There is one shorter (1.29 Å) and one longer (1.80 Å) C–C bond length. In the forty-second C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. There is one shorter (1.53 Å) and one longer (1.90 Å) C–C bond length. In the forty-third C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.54 Å. In the forty-fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.83 Å. In the forty-fifth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.55 Å) and one longer (1.59 Å) C–C bond length. In the forty-sixth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.41 Å. In the forty-seventh C site, C is bonded in a 2-coordinate geometry to four C atoms. The C–C bond length is 1.33 Å. In the forty-eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.75 Å. In the forty-ninth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.14 Å. In the fiftieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.61 Å. In the fifty-first C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.25 Å. In the fifty-second C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-third C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.63 Å. In the fifty-fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.51 Å. In the fifty-fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.16 Å. In the fifty-sixth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.79 Å. In the fifty-seventh C site, C is bonded in a 1-coordinate geometry to four C atoms. The C–C bond length is 1.10 Å. In the fifty-eighth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.64 Å. In the fifty-ninth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.43 Å. In the sixtieth C site, C is bonded in a 3-coordinate geometry to three C atoms. The C–C bond length is 1.50 Å. In the sixty-first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.78 Å. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1690944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}