Crystallography Open Database

Information card for entry 1554627

Preview

Coordinates	1554627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 N8 O9
Calculated formula	C6 H6 N8 O9
SMILES	n1(=O)c(N(=O)=O)c(nc(N(N(=O)=O)C)c1N(=O)=O)N(N(=O)=O)C
Title of publication	Customization of the molecular structure to modulate the crystal packing style of energetic materials
Authors of publication	Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen
Journal of publication	Molecular Systems Design & Engineering
Year of publication	2019
Journal volume	4
Journal issue	5
Pages of publication	1032
a	7.6484 ± 0.0013 Å
b	16.154 ± 0.003 Å
c	11.156 ± 0.002 Å
α	90°
β	106.283 ± 0.004°
γ	90°
Cell volume	1323.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0651
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
237910 (current)	2019-11-24	cif/ Adding structures of 1554627, 1554628, 1554629 via cif-deposit CGI script.	1554627.cif