Crystallography Open Database

Information card for entry 7204176

7204175 << 7204176 >> 7204177

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Coordinates	7204176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H11 N4 O S4
Calculated formula	C26 H11 N4 O S4
SMILES	S1c2c3c(S1)c1ccccc1c1SSc(c31)c1ccccc21.O(C([C-](C#N)C#N)=C(C#N)C#N)C
Title of publication	Structural aspects of a series of cation radical salts of tetrathiotetracene (TTT) with 2-alkoxy-1,1,3,3-tetracyanoallyl anions (RO-TCA‒; R = Me, Et, Prn, Bun)
Authors of publication	Sekizaki, Shuichi; Tada, Chiyoko; Yamochi, Hideki; Saito, Gunzi
Journal of publication	Journal of Materials Chemistry
Year of publication	2001
Journal volume	11
Journal issue	9
Pages of publication	2293
a	12.351 ± 0.002 Å
b	23.632 ± 0.004 Å
c	7.603 ± 0.001 Å
α	90 ± 0°
β	101.47 ± 0.01°
γ	90 ± 0°
Cell volume	2174.8 ± 0.6 Å³
Cell temperature	298 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 significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.046
Goodness-of-fit parameter for significantly intense reflections	2.303
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK-alpha
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.	7204176.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204176.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204176.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' ) &	7204176.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.	7204176.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204176.cif