Crystallography Open Database

Information card for entry 7201871

7201870 << 7201871 >> 7201872

Preview

Coordinates	7201871.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	4,5-ethylnenedioxy-4'methyltetrathiafulvalene
Chemical name	4,5-ethylnenedioxy-4'methyltetrathiafulvalene
Formula	C9 H8 O2 S4
Calculated formula	C9 H8 O2 S4
SMILES	S1C(SC=C1C)=C1SC2=C(S1)OCCO2
Title of publication	Formation of two-dimensional metals by weak intermolecular interactions based on the asymmetric EDO-TTF derivatives
Authors of publication	Shao, Xiangfeng; Nakano, Yoshiaki; Yamochi, Hideki; Dubrovskiy, Alexander D.; Otsuka, Akihiro; Murata, Tsuyoshi; Yoshida, Yukihiro; Saito, Gunzi; Koshihara, Shin-ya
Journal of publication	Journal of Materials Chemistry
Year of publication	2008
Journal volume	18
Journal issue	18
Pages of publication	2131
a	27.474 ± 0.006 Å
b	11.463 ± 0.003 Å
c	7.459 ± 0.0014 Å
α	90°
β	96.485 ± 0.016°
γ	90°
Cell volume	2334.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.0546
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7201871.cif
180349	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/18.	7201871.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7201871.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201871.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201871.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' ) &	7201871.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.	7201871.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7201871.cif