Crystallography Open Database

Information card for entry 7203110

7203109 << 7203110 >> 7203111

Preview

Coordinates	7203110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 F6 O4 P S6
Calculated formula	C20 H16 F6 O4 P S6
SMILES	C1(SC2=C(OCCO2)S1)=C1C=CSC=C1.[P](F)(F)(F)(F)(F)[F-].C1(SC2=C(OCCO2)S1)=C1C=CSC=C1
Title of publication	Synthesis and charge-transfer complexes of a new donor molecule, TP-EDOT
Authors of publication	Yamochi, Hideki; Hagiwara, Jun; Soeda, Masaya; Saito, Gunzi
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	6
Pages of publication	550
a	16.029 ± 0.003 Å
b	23.026 ± 0.004 Å
c	7.003 ± 0.004 Å
α	90 ± 0°
β	103.96 ± 0.03°
γ	90 ± 0°
Cell volume	2508.4 ± 1.6 Å³
Cell temperature	295 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.06
Goodness-of-fit parameter for significantly intense reflections	2.872
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203110.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203110.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203110.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' ) &	7203110.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7203110.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.	7203110.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203110.cif