Crystallography Open Database

Information card for entry 7240274

Preview

Coordinates	7240274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H18 N12 O7 S
Calculated formula	C7 H18 N12 O7 S
SMILES	S(=O)(=O)([O-])[O-].O.n1(N)c(n[nH+]c1N)c1n[nH]c(c2n(N)c([nH+]n2)N)c1.O.O
Title of publication	Superior thermally robust energetic materials featuring Z-E isomeric bis(3,4-diamino-1,2,4-triazol-5-yl)-1H-pyrazole: self-assembly nitrogen-rich tubes and templates with Hofmeister anions capture architecture
Authors of publication	Geng, Wenjing; Jia, Yunfei; Chen, Ya; Ma, Qing; Fan, Guijuan; Liao, Longyu
Journal of publication	CrystEngComm
Year of publication	2020
a	6.6062 ± 0.0007 Å
b	10.0221 ± 0.0011 Å
c	24.619 ± 0.003 Å
α	90°
β	95.193 ± 0.004°
γ	90°
Cell volume	1623.3 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1197
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
250475 (current)	2020-04-08	cif/ Adding structures of 7240273, 7240274 via cif-deposit CGI script.	7240274.cif