Crystallography Open Database

Information card for entry 7235829

Preview

Coordinates	7235829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N7 Na O7
Calculated formula	C3 H6 N7 Na O7
SMILES	c1([O-])nn(=O)nc2nc(nn12)N(=O)=O.[Na+].O.O.O
Title of publication	The unique synthesis and energetic properties of a novel fused heterocycle: 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide and its energetic salts
Authors of publication	Bian, Chengming; Dong, Xiao; Zhang, Xiuhui; Zhou, Zhiming; Zhang, Man; Li, Chuan
Journal of publication	Journal of Materials Chemistry A
Year of publication	2015
Journal volume	3
Journal issue	7
Pages of publication	3594
a	17.882 ± 0.005 Å
b	6.0919 ± 0.0018 Å
c	9.281 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1011 ± 0.5 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
233363 (current)	2019-11-23	cif/ Adding structures of 7235829, 7235830 via cif-deposit CGI script.	7235829.cif