Crystallography Open Database

Information card for entry 1516365

Preview

Coordinates	1516365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 N5 O6
Calculated formula	C6 H5 N5 O6
SMILES	O=N(=O)c1c(N)c(N(=O)=O)c(N)c(N(=O)=O)c1
Title of publication	Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure.
Authors of publication	Kohno, Yuji; Hiyoshi, Reiko I.; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Koseki, Atsushi; Takahashi, Osamu; Yamasaki, Katsuyoshi; Ueda, Kazuyoshi
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	11
Pages of publication	2551 - 2560
a	7.309 ± 0.003 Å
b	5.169 ± 0.004 Å
c	11.583 ± 0.002 Å
α	90°
β	95.22 ± 0.02°
γ	90°
Cell volume	435.8 ± 0.4 Å³
Cell temperature	223.2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.409
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516365.cif
114812	2014-05-29	cif/ Adding structures of 1516365 via cif-deposit CGI script.	1516365.cif