Crystallography Open Database

Information card for entry 7042961

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Structure parameters

Formula	C6 H12 Cl2 N10 O8
Calculated formula	C6 H12 Cl2 N10 O8
SMILES	c1([nH+]nc(/C=C/c2n[nH+]c(n2N)N)n1N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Energetic π-conjugated vinyl bridged triazoles: a thermally stable and insensitive heterocyclic cation
Authors of publication	Ma, Qing; Chen, Ya; Liao, Longyu; Lu, Huanchang; Fan, Guijuan; Huang, Jinglun
Journal of publication	Dalton Trans.
Year of publication	2017
a	12.2856 ± 0.0007 Å
b	12.2856 ± 0.0007 Å
c	40.49 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6111.4 ± 0.8 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7042961.cif
196724	2017-05-18	cif/ Adding structures of 7042959, 7042960, 7042961, 7042962, 7042963, 7042964, 7042965, 7042966, 7042967 via cif-deposit CGI script.	7042961.cif