Crystallography Open Database

Information card for entry 7245897

Preview

Coordinates	7245897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 N5 O4
Calculated formula	C4 H5 N5 O4
SMILES	O=N(=O)c1[nH]nc(N(=O)=O)c1NC
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	4.0966 ± 0.0008 Å
b	12.015 ± 0.002 Å
c	7.3348 ± 0.0015 Å
α	90°
β	100.207 ± 0.006°
γ	90°
Cell volume	355.31 ± 0.12 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1209
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
279486 (current)	2022-11-23	cif/ Adding structures of 7245891, 7245892, 7245893, 7245894, 7245895, 7245896, 7245897, 7245898, 7245899 via cif-deposit CGI script.	7245897.cif