Crystallography Open Database

Information card for entry 7229934

Preview

Coordinates	7229934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H2 N14 O4
Calculated formula	C8 H2 N14 O4
SMILES	O=N(=O)c1c(N=N#N)c(n2ncnc2)c(N=N#N)c(N(=O)=O)c1N=N#N
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	11.5557 ± 0.0018 Å
b	11.6416 ± 0.0019 Å
c	11.1129 ± 0.0017 Å
α	90°
β	116.222 ± 0.003°
γ	90°
Cell volume	1341.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.062
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7229934.cif