Crystallography Open Database

Information card for entry 1516355

Preview

Coordinates	1516355.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3-dimethylurea
Chemical name	1,3-dimethylurea
Formula	C3 H8 N2 O
Calculated formula	C3 H8 N2 O
SMILES	CNC(=O)NC
Title of publication	A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.
Authors of publication	Martins, David M. S.; Spanswick, Christopher K.; Middlemiss, Derek S.; Abbas, Nasir; Pulham, Colin R.; Morrison, Carole A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	20
Pages of publication	5998 - 6003
a	4.979 ± 0.001 Å
b	10.775 ± 0.002 Å
c	4.5764 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	245.52 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for all reflections	0.0919
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.0036
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516355.cif
114802	2014-05-29	cif/ Adding structures of 1516355 via cif-deposit CGI script.	1516355.cif