Crystallography Open Database

Information card for entry 7245894

Preview

Coordinates	7245894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 N6 O11
Calculated formula	C4 H4 N6 O11
SMILES	C1(N=N(C(=O)C=1N(=O)=O)=C(N(=O)=O)N(=O)=O)N(=O)=O.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	7.6403 ± 0.0009 Å
b	7.7898 ± 0.0008 Å
c	11.2231 ± 0.0011 Å
α	78.002 ± 0.003°
β	80.654 ± 0.003°
γ	62.508 ± 0.003°
Cell volume	577.88 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	7245894.cif