Crystallography Open Database

Information card for entry 1519922

1519921 << 1519922 >> 1519923

Preview

Coordinates	1519922.cif

Structure parameters

Chemical name	N,N'-bis(3-Bromoyphenyl)urea
Formula	C13 H10 Br2 N2 O
Calculated formula	C13 H10 Br2 N2 O
SMILES	Brc1cc(NC(=O)Nc2cc(Br)ccc2)ccc1
Title of publication	N,N'-bis(3-Bromoyphenyl)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	685
a	9.5368 ± 0.0002 Å
b	14.7516 ± 0.0004 Å
c	4.5621 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	641.81 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0209
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	1519922.cif
137255	2015-05-22	cif/ Adding structures of 1519922 via cif-deposit CGI script.	1519922.cif