Crystallography Open Database

Information card for entry 7240419

Preview

Structure parameters

Formula	C10.5 H15 N12 O16.5
Calculated formula	C10.5 H15 N12 O16.5
SMILES	O=N(=O)N1[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@@H]2N(N(=O)=O)[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@H]12.C(=O)(OC)OC.C(=O)(OC)OC
Title of publication	Solvatomorphism and Phase Transformation of CL-20: Probing Properties and Investigating Mechanisms
Authors of publication	Pan, Bochen; Wang, Zhanzhong; Shen, Yichun; Wei, Liangxiao; Wei, Hongyuan; Dang, Leping
Journal of publication	CrystEngComm
Year of publication	2020
a	12.632 ± 0.003 Å
b	16.415 ± 0.003 Å
c	20.567 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4264.7 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	7240419.cif
251254	2020-04-29	cif/ Adding structures of 7240419, 7240420, 7240421, 7240422, 7240423 via cif-deposit CGI script.	7240419.cif