Crystallography Open Database

Information card for entry 7229932

Preview

Coordinates	7229932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H2 Cl3 N5 O4
Calculated formula	C8 H2 Cl3 N5 O4
SMILES	Clc1c(n2ncnc2)c(Cl)c(N(=O)=O)c(Cl)c1N(=O)=O
Title of publication	Synthesis, and single crystal structure of fully-substituted polynitrobenzene derivatives for high-energy materials
Authors of publication	Yang, Wei; Lu, Huanchang; Liao, Longyu; Fan, Guijuan; Ma, Qing; Huang, Jinglun
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	4
Pages of publication	2203
a	8.8432 ± 0.0019 Å
b	17.4 ± 0.004 Å
c	16.43 ± 0.004 Å
α	90°
β	91.832 ± 0.004°
γ	90°
Cell volume	2526.8 ± 1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
205019 (current)	2018-01-10	cif/ Adding structures of 7229932, 7229933, 7229934, 7229935, 7229936 via cif-deposit CGI script.	7229932.cif