Crystallography Open Database

Information card for entry 1520063

1520062 << 1520063 >> 1520064

Preview

Coordinates	1520063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2 N10 O6
Calculated formula	C4 H2 N10 O6
SMILES	N(c1nonc1NN(=O)=O)=Nc1c(non1)NN(=O)=O
Title of publication	Nitroaminofurazans with Azo and Azoxy Linkages: A Comparative Study of Structural, Electronic, Physicochemical, and Energetic Properties
Authors of publication	Zhang, Jiaheng; Shreeve, Jean’ne M.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	23
Pages of publication	12887
a	5.6265 ± 0.0007 Å
b	9.1195 ± 0.001 Å
c	9.5532 ± 0.0011 Å
α	90°
β	97.913 ± 0.004°
γ	90°
Cell volume	485.52 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0619
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
140177 (current)	2015-07-05	cif/ Updating files of 1520063, 1520064 Original log message: Adding full bibliography for 1520063--1520064.cif.	1520063.cif
137509	2015-05-29	cif/ Adding structures of 1520063 via cif-deposit CGI script.	1520063.cif