Crystallography Open Database

Information card for entry 3500020

Preview

Coordinates	3500020.cif
Structure factors	3500020.hkl

Structure parameters

Chemical name	Benzenesulfonyl chloride, 4-chloro-
Formula	C6 H4 Cl2 O2 S
Calculated formula	C6 H4 Cl2 O2 S
SMILES	ClS(=O)(=O)c1ccc(Cl)cc1
Title of publication	4-Chlorobenzenesulfonyl chloride
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2019
a	6.2577 ± 0.0003 Å
b	7.7878 ± 0.0004 Å
c	16.1579 ± 0.0008 Å
α	90°
β	97.32 ± 0.003°
γ	90°
Cell volume	781.02 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0362
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
245328 (current)	2019-12-18	cif/ hkl/ Updating files of 3500020 Original log message: Removed extra question mark in chemical name	3500020.cif 3500020.hkl
181860	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7.	3500020.cif 3500020.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.	3500020.cif 3500020.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.	3500020.cif 3500020.hkl
125963	2014-10-29	cif/ hkl/ Adding structures of 3500020 via cif-deposit CGI script.	3500020.cif 3500020.hkl