Crystallography Open Database

Information card for entry 4020032

4020031 << 4020032 >> 4020033

Preview

Coordinates	4020032.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methylphenylthioether
Formula	C12 H16 S2
Calculated formula	C12 H16 S2
Authors of publication	Reginald H. Mitchell; Rachel Blunden; Gavin Hollett; Subhajit Bandyopadhyay; Richard Vaughan Williams; Brendan Twamley
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	675 - 680
a	12.26 ± 0.003 Å
b	7.9032 ± 0.0016 Å
c	23.177 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2245.7 ± 0.9 Å³
Cell temperature	84 ± 2 K
Ambient diffraction temperature	84 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
178378 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/00.	4020032.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4020032.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020032.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020032.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4020032.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4020032.cif
109	2008-02-09	Correcting the '_journal volume' misspelled tag automatically in 47 CIF files: ff \.cif \| xargs grep '^ _journal volume' \| awk -F: '{print $1}' \ \| sort \| uniq \| xargs perl -i -pe 's/^_journal volume/_journal_volume/'	4020032.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4020032.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020032.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4020032.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4020032.cif