Crystallography Open Database

Information card for entry 7052257

Preview

Coordinates	7052257.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Chlorobenzoic acid
Chemical name	4-Chlorobenzoic acid
Formula	C7 H5 Cl O2
Calculated formula	C7 H5 Cl O2
Title of publication	Temperature dependence of proton transfer in 4-chlorobenzoic acid
Authors of publication	Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	7
Pages of publication	979
a	14.21 ± 0.006 Å
b	6.072 ± 0.002 Å
c	3.747 ± 0.001 Å
α	87.68 ± 0.03°
β	100.32 ± 0.03°
γ	93 ± 0.03°
Cell volume	317.48 ± 0.19 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.083
Weighted residual factors for all reflections	0.064
Goodness-of-fit parameter for all reflections included in the refinement	3.12
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180076 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/22.	7052257.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052257.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052257.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052257.cif