Crystallography Open Database

Information card for entry 7151163

Preview

Coordinates	7151163.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5S,6S-5,6-bis((4'R)-2',2'-dimethyl-1,3-dioxolan-4'-yl)-5,6- dihydro-1,3-dithiolo(4,5-b)1,4-dithiin-2-thione
Chemical name	5S,6S-5,6-bis((4'R)-2',2'-dimethyl-1,3-dioxolan-4'-yl)-5,6-dihydro-1,3- dithiolo[4,5-b]1,4-dithiin-2-thione
Formula	C15 H20 O4 S5
Calculated formula	C15 H20 O4 S5
Title of publication	Synthesis of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) derivatives functionalised with two, four or eight hydroxyl groups.
Authors of publication	Brown, R. James; Brooks, Andrew C.; Griffiths, Jon-Paul; Vital, Betrand; Day, Peter; Wallis, John D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	19
Pages of publication	3172 - 3182
a	9.3614 ± 0.0007 Å
b	10.3321 ± 0.0004 Å
c	20.0889 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1943.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1543
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
180297 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11.	7151163.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151163.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151163.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7151163.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151163.cif