Crystallography Open Database

Information card for entry 7051804

Preview

Coordinates	7051804.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DNU
Formula	C H2 N4 O5
Calculated formula	C H2 N4 O5
SMILES	C(=O)(NN(=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	12.0015 ± 0.0009 Å
b	17.6425 ± 0.0013 Å
c	4.5555 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	964.57 ± 0.13 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7051804.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051804.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051804.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.	7051804.cif