Crystallography Open Database

Information card for entry 7221187

Preview

Coordinates	7221187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H8 N8 O
Calculated formula	C2 H8 N8 O
SMILES	n1(nnnc1[O-])N.[NH2+]=C(N)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	12.7785 ± 0.0011 Å
b	6.41 ± 0.0006 Å
c	16.5787 ± 0.0015 Å
α	90°
β	93.303 ± 0.001°
γ	90°
Cell volume	1355.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176428 (current)	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.	7221187.cif
144575	2015-07-11	cif/ Adding structures of 7221184, 7221185, 7221186, 7221187, 7221188, 7221189, 7221190 via cif-deposit CGI script.	7221187.cif