Materials Data on H9C8NO2 by Materials Project

Dataset · Fri May 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1317407· OSTI ID:1317407

C8H9NO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two C8H9NO2 ribbons oriented in the (2, 0, 1) direction. there are eight inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a trigonal non-coplanar geometry to one C+0.25- and three H1+ atoms. The C–C bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the second C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one N3- atom. Both C–C bond lengths are 1.40 Å. The C–N bond length is 1.42 Å. In the third C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to two C+0.25- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the fourth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the fifth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to one C+0.25-, one N3-, and one O2- atom. The C–N bond length is 1.36 Å. The C–O bond length is 1.26 Å. In the sixth C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to one C+0.25- and one O2- atom. The C–O bond length is 1.37 Å. In the seventh C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to one C+0.25- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eighth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one H1+ atom. The C–H bond length is 1.09 Å. N3- is bonded in a trigonal planar geometry to two C+0.25- and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C+0.25- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one C+0.25- and one H1+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1317407
• Report Number(s): mp-998880
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O
H9C8NO2
crystal structure