Crystallography Open Database

Information card for entry 1520177

1520176 << 1520177 >> 1520178

Preview

Coordinates	1520177.cif
External links	PubChem

Structure parameters

Chemical name	N,N'-bis(4-Methoxyphenyl)urea
Formula	C15 H16 N2 O3
Calculated formula	C15 H16 N2 O3
SMILES	c1(ccc(cc1)OC)NC(=O)Nc1ccc(cc1)OC
Title of publication	N,N'-bis(4-Methoxyphenyl)urea
Authors of publication	Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	680
a	9.2339 ± 0.0003 Å
b	11.954 ± 0.0004 Å
c	13.463 ± 0.0004 Å
α	64.502 ± 0.002°
β	87.652 ± 0.002°
γ	76.67 ± 0.002°
Cell volume	1302.32 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520177.cif
176428	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.	1520177.cif
137624	2015-06-01	cif/ Adding structures of 1520177 via cif-deposit CGI script.	1520177.cif