Crystallography Open Database

Information card for entry 7055815

Preview

Coordinates	7055815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H4 N6 O14
Calculated formula	C9 H4 N6 O14
SMILES	c1(c(c(cc(c1)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	5.8335 ± 0.0004 Å
b	10.1818 ± 0.0008 Å
c	25.563 ± 0.002 Å
α	90°
β	96.54 ± 0.003°
γ	90°
Cell volume	1508.4 ± 0.2 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 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	0.068
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
190232 (current)	2017-01-09	cif/ Updating files of 7055812, 7055813, 7055814, 7055815 Original log message: Adding full bibliography for 7055812--7055815.cif.	7055815.cif
187223	2016-10-08	cif/ Adding structures of 7055812, 7055813, 7055814, 7055815 via cif-deposit CGI script.	7055815.cif