Crystallography Open Database

Information card for entry 1517958

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Structure parameters

Formula	C8 H12 N6 O7
Calculated formula	C8 H12 N6 O7
SMILES	c1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)[O-].C(=[NH2+])(NN)N.O
Title of publication	Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity
Authors of publication	Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Pages of publication	141007164223007
a	9.7042 ± 0.0013 Å
b	4.9681 ± 0.0007 Å
c	13.5275 ± 0.0019 Å
α	90°
β	93.494 ± 0.002°
γ	90°
Cell volume	650.97 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517958.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517958.cif
125107	2014-10-08	cif/ Adding structures of 1517958 via cif-deposit CGI script.	1517958.cif