Crystallography Open Database

Information card for entry 3500018

Preview

Coordinates	3500018.cif
Structure factors	3500018.hkl

Structure parameters

Formula	C7 H4 Br N
Calculated formula	C7 H4 Br N
SMILES	Brc1cc(ccc1)C#N
Title of publication	3-bromobenzonitrile
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2014
a	7.5336 ± 0.0003 Å
b	3.9605 ± 0.0002 Å
c	22.3029 ± 0.0008 Å
α	90°
β	93.1813 ± 0.0014°
γ	90°
Cell volume	664.42 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181860 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500018.cif 3500018.hkl
180707	2016-04-02	hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3500018.cif 3500018.hkl
176722	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3500018.cif 3500018.hkl
125333	2014-10-14	cif/ hkl/ Adding structures of 3500018 via cif-deposit CGI script.	3500018.cif 3500018.hkl