Crystallography Open Database

Information card for entry 7241283

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Structure parameters

Formula	C6.5 H6 N12 O13
Calculated formula	C6.5 H6 N12 O13
SMILES	O=N(=O)N1[C@H]2N(N(=O)=O)[C@H]3N(N(=O)=O)C4N(N(=O)=O)[C@H]3N(N(=O)=O)[C@H]2N(N(=O)=O)C14.O=C=O
Title of publication	Micronization of CL-20 using supercritical and liquefied gases
Authors of publication	Zharkov, Mikhail; Kuchurov, Ilya; Zlotin, Sergei Grigorievich
Journal of publication	CrystEngComm
Year of publication	2020
a	9.6149 ± 0.0001 Å
b	13.0783 ± 0.0001 Å
c	23.3712 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2938.85 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241283.cif
256611	2020-09-22	cif/ Adding structures of 7241283 via cif-deposit CGI script.	7241283.cif