Crystallography Open Database

Information card for entry 7055814

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Structure parameters

Formula	C12 H5 N9 O22
Calculated formula	C12 H5 N9 O22
SMILES	c1(c(c(cc(c1C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Studies on the synthesis and properties of polynitro compounds based on esteryl backbones
Authors of publication	Xu, Zhen; Yang, Hongwei; Cheng, Guangbin
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	12
Pages of publication	9936
a	13.8583 ± 0.001 Å
b	16.6279 ± 0.0013 Å
c	10.0771 ± 0.0006 Å
α	90°
β	103.879 ± 0.002°
γ	90°
Cell volume	2254.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0816
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7055814.cif
190232	2017-01-09	cif/ Updating files of 7055812, 7055813, 7055814, 7055815 Original log message: Adding full bibliography for 7055812--7055815.cif.	7055814.cif
187223	2016-10-08	cif/ Adding structures of 7055812, 7055813, 7055814, 7055815 via cif-deposit CGI script.	7055814.cif