Crystallography Open Database

Information card for entry 7051805

Preview

Coordinates	7051805.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C H N4 O5, C2 H4 N3
Formula	C3 H5 N7 O5
Calculated formula	C3 H5 N7 O5
SMILES	c1[nH]nc[nH+]1.C(=O)(N=N([O-])=O)NN(=O)=O
Title of publication	Dense energetic salts of N,N′-dinitrourea (DNU)
Authors of publication	Ye, Chengfeng; Gao, Haixiang; Twamley, Brendan; Shreeve, Jean’ne M.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	2
Pages of publication	317
a	7.6156 ± 0.0003 Å
b	4.9837 ± 0.0002 Å
c	10.3119 ± 0.0004 Å
α	90°
β	95.53 ± 0.001°
γ	90°
Cell volume	389.55 ± 0.03 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
180072 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/18.	7051805.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051805.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051805.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051805.cif