Crystallography Open Database

Information card for entry 4511427

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Structure parameters

Formula	C12 H10 N12 O14
Calculated formula	C12 H10 N12 O14
SMILES	N1(N(=O)=O)C2N(N(=O)=O)C3N(N(=O)=O)C4N(N(=O)=O)C2N(N(=O)=O)C4N(N(=O)=O)C13.O=C1C=CC(=O)C=C1
Title of publication	Evident Hydrogen Bonded Chains Building CL-20-Based Cocrystals
Authors of publication	Zhang, Chaoyang; Yang, Zongwei; Zhou, Xiaoqing; Zhang, Chenghua; Ma, Yu; Xu, Jinjiang; Zhang, Qi; Nie, Fude; Li, Hongzhen
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	3923
a	13.178 ± 0.01 Å
b	12.026 ± 0.009 Å
c	13.179 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2089 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511427.cif
179661	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/14.	4511427.cif
122840	2014-09-06	cif/ Updating files of 4511427, 4511428 Original log message: Adding full bibliography for 4511427--4511428.cif.	4511427.cif
118175	2014-06-27	cif/ Adding structures of 4511427 via cif-deposit CGI script.	4511427.cif