Crystallography Open Database

Information card for entry 7221185

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Structure parameters

Formula	C H3 N5 O
Calculated formula	C H3 N5 O
SMILES	n1(nn[nH]c1=O)N
Title of publication	Nitrogen-rich salts of 1-aminotetrazol-5-one: oxygen-containing insensitive energetic materials with high thermal stability
Authors of publication	Yin, Xin; Wu, Jin-Ting; Jin, Xin; Xu, Cai-Xia; He, Piao; Li, Tong; Wang, Kun; Qin, Jian; Zhang, Jian-Guo
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	74
Pages of publication	60005
a	9.8873 ± 0.0007 Å
b	5.5314 ± 0.0003 Å
c	13.6734 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	747.81 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221185.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221185.cif
144575	2015-07-11	cif/ Adding structures of 7221184, 7221185, 7221186, 7221187, 7221188, 7221189, 7221190 via cif-deposit CGI script.	7221185.cif