Crystallography Open Database

Information card for entry 2019369

2019368 << 2019369 >> 2019370

Preview

Coordinates	2019369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	urea
Formula	C H4 N2 O
Calculated formula	C H4 N2 O
SMILES	NC(=O)N
Title of publication	The charge density of urea from synchrotron diffraction data
Authors of publication	Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H.; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter
Journal of publication	Acta Crystallographica Section A Foundations of Crystallography
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	371 - 381
a	5.578 ± 0.0006 Å
b	5.578 ± 0.0006 Å
c	4.686 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	145.8 ± 0.03 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0204
Weighted residual factors for all reflections included in the refinement	0.0104
Goodness-of-fit parameter for all reflections included in the refinement	1.1661
Diffraction radiation wavelength	0.5996 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019369.cif
99300	2014-01-30	cif/ Adding structures of 2019369 via cif-deposit CGI script.	2019369.cif