Crystallography Open Database

Information card for entry 7202466

7202465 << 7202466 >> 7202467

Preview

Coordinates	7202466.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrathiafulvalene-p-chloranil
Chemical name	Tetrathiafulvalene-p-chloranil
Formula	C12 H4 Cl4 O2 S4
Calculated formula	C12 H4 Cl4 O2 S4
SMILES	S1C=CSC1=C1SC=CS1.C1(=O)C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl
Title of publication	On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
Authors of publication	Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte
Journal of publication	Faraday Discussions
Year of publication	2007
Journal volume	135
Pages of publication	217
a	7.2297 ± 0.0005 Å
b	7.5933 ± 0.0005 Å
c	14.498 ± 0.0009 Å
α	90°
β	99.15 ± 0.03°
γ	90°
Cell volume	785.77 ± 0.11 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 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 all reflections	0.0286
Residual factor for significantly intense reflections	0.0141
Weighted residual factors for significantly intense reflections	0.0187
Weighted residual factors for all reflections included in the refinement	0.0257
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
180355 (current)	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 7/20/24.	7202466.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202466.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202466.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.	7202466.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.	7202466.cif