Crystallography Open Database

Information card for entry 7245895

Preview

Coordinates	7245895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 Cl N7 O10
Calculated formula	C4 Cl N7 O10
SMILES	c1(c(c(Cl)n(C(N(=O)=O)(N(=O)=O)N(=O)=O)n1)N(=O)=O)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	13.9214 ± 0.0007 Å
b	6.9287 ± 0.0003 Å
c	13.9386 ± 0.0007 Å
α	90°
β	114.823 ± 0.002°
γ	90°
Cell volume	1220.26 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0692
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	7245895.cif