Crystallography Open Database

Information card for entry 7245892

Preview

Coordinates	7245892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 Cl N4 O5
Calculated formula	C6 H5 Cl N4 O5
SMILES	Clc1c(n(nc1N(=O)=O)CC(=O)C)N(=O)=O
Title of publication	A series of N-trinitromethyl-substituted polynitro-pyrazoles: high-energy-density materials with positive oxygen balances
Authors of publication	Ding, Lujia; Ge, Ruirong; Wang, Pengcheng; Li, Dongxue; Lin, Qiuhan; Lu, Ming; Xu, Yuangang
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	51
Pages of publication	33304 - 33312
a	12.292 ± 0.003 Å
b	5.0976 ± 0.001 Å
c	14.985 ± 0.003 Å
α	90°
β	97.479 ± 0.006°
γ	90°
Cell volume	931 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0572
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
279486 (current)	2022-11-23	cif/ Adding structures of 7245891, 7245892, 7245893, 7245894, 7245895, 7245896, 7245897, 7245898, 7245899 via cif-deposit CGI script.	7245892.cif