Crystallography Open Database

Information card for entry 7229933

Preview

Coordinates	7229933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H4 Cl2 N8 O4
Calculated formula	C10 H4 Cl2 N8 O4
SMILES	Clc1c(N(=O)=O)c(Cl)c(N(=O)=O)c(n2ncnc2)c1n1ncnc1
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	16.424 ± 0.003 Å
b	10.27 ± 0.002 Å
c	17.559 ± 0.003 Å
α	90°
β	92.886 ± 0.004°
γ	90°
Cell volume	2958 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2088
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7229933.cif
205019	2018-01-10	cif/ Adding structures of 7229932, 7229933, 7229934, 7229935, 7229936 via cif-deposit CGI script.	7229933.cif