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Title: Materials Data on H3CSN(ClO)2 by Materials Project

Abstract

CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558736
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H3CSN(ClO)2; C-Cl-H-N-O-S
OSTI Identifier:
1268554
DOI:
10.17188/1268554

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H3CSN(ClO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268554.
Persson, Kristin, & Project, Materials. Materials Data on H3CSN(ClO)2 by Materials Project. United States. doi:10.17188/1268554.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H3CSN(ClO)2 by Materials Project". United States. doi:10.17188/1268554. https://www.osti.gov/servlets/purl/1268554. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268554,
title = {Materials Data on H3CSN(ClO)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.},
doi = {10.17188/1268554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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