Crystallography Open Database

Information card for entry 1520064

1520063 << 1520064 >> 1520065

Preview

Coordinates	1520064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2 N10 O7
Calculated formula	C4 H2 N10 O7
SMILES	N(=O)(=O)Nc1c(N(=Nc2c(NN(=O)=O)non2)=O)non1
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	7.8 ± 0.0016 Å
b	8.2 ± 0.0016 Å
c	8.6 ± 0.0017 Å
α	90°
β	115.4 ± 0.03°
γ	90°
Cell volume	496.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520064.cif
140177	2015-07-05	cif/ Updating files of 1520063, 1520064 Original log message: Adding full bibliography for 1520063--1520064.cif.	1520064.cif
137510	2015-05-29	cif/ Adding structures of 1520064 via cif-deposit CGI script.	1520064.cif