Crystallography Open Database

Information card for entry 2105859

Preview

Coordinates	2105859.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	m-dibromobenzene
Chemical name	1,3-dibromobenzene
Formula	C6 H4 Br2
Calculated formula	C6 H4 Br2
SMILES	Brc1cccc(c1)Br
Title of publication	Structure‒melting relations in isomeric dibromobenzenes
Authors of publication	Dziubek, Kamil F.; Katrusiak, Andrzej
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	492 - 497
a	4.1264 ± 0.0004 Å
b	12.9505 ± 0.0013 Å
c	26.257 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1403.1 ± 0.2 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176768 (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 2/10.	2105859.cif
115008	2014-06-01	cif/ hkl/ Adding structures of 2105858, 2105859, 2105860, 2105861, 2105862, 2105863 via cif-deposit CGI script.	2105859.cif