Crystallography Open Database

Information card for entry 1520178

1520177 << 1520178 >> 1520179

Preview

Coordinates	1520178.cif
External links	PubChem

Structure parameters

Chemical name	N,N'-bis-Phenylurea
Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	c1(ccccc1)NC(=O)Nc1ccccc1
Title of publication	N,N'-bis-Phenylurea
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	681
a	9.0662 ± 0.0003 Å
b	10.342 ± 0.0004 Å
c	11.738 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1100.59 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1520178.cif
137625	2015-06-01	cif/ Adding structures of 1520178 via cif-deposit CGI script.	1520178.cif