Crystallography Open Database

Information card for entry 2108928

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Structure parameters

Formula	C10 H9 N17 O18
Calculated formula	C10 H9 N17 O18
SMILES	O=N(=O)c1n(c(nc1N(=O)=O)N(=O)=O)C.O=N(=O)N1C2N(N(=O)=O)[C@@H]3N(N(=O)=O)[C@@H]4N(N(=O)=O)C2N(N(=O)=O)[C@@H]4N(N(=O)=O)[C@H]13
Title of publication	A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity
Authors of publication	Lian, Pengbao; Zhang, Luyao; Su, Hongping; Chen, Jun; Chen, Lizhen; Wang, Jianlong
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	2
a	11.7438 ± 0.0005 Å
b	15.8026 ± 0.0007 Å
c	12.5832 ± 0.0005 Å
α	90°
β	100.074 ± 0.001°
γ	90°
Cell volume	2299.22 ± 0.17 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 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	0.055
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
273190 (current)	2022-03-01	cif/ hkl/ Adding structures of 2108928 via cif-deposit CGI script.	2108928.cif 2108928.hkl