Crystallography Open Database

Information card for entry 1519921

1519920 << 1519921 >> 1519922

Preview

Coordinates	1519921.cif

Structure parameters

Chemical name	N,N'-bis(3-Methoxyphenyl)urea
Formula	C15 H16 N2 O3
Calculated formula	C15 H16 N2 O3
SMILES	O(C)c1cc(ccc1)NC(=O)Nc1cc(OC)ccc1
Title of publication	N,N'-bis(3-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	684
a	10.0265 ± 0.0003 Å
b	4.5597 ± 0.0002 Å
c	29.0659 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1328.83 ± 0.09 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	0.0548
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519921.cif
137254	2015-05-22	cif/ Adding structures of 1519921 via cif-deposit CGI script.	1519921.cif