Crystallography Open Database

Information card for entry 2238950

Preview

Coordinates	2238950.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Bromobenzene-1,3-dicarbonitrile
Formula	C8 H3 Br N2
Calculated formula	C8 H3 Br N2
SMILES	N#Cc1cc(Br)cc(c1)C#N
Title of publication	5-Bromobenzene-1,3-dicarbonitrile
Authors of publication	Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1732 - o1733
a	13.3019 ± 0.0004 Å
b	15.7762 ± 0.0005 Å
c	7.4265 ± 0.0002 Å
α	90°
β	93.719 ± 0.002°
γ	90°
Cell volume	1555.19 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238950.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238950.cif
92407	2014-01-12	cif/ Adding structures of 2238950 via cif-deposit CGI script.	2238950.cif