Crystallography Open Database

Information card for entry 7202468

7202467 << 7202468 >> 7202469

Preview

Coordinates	7202468.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrathiafulvalene
Chemical name	Tetrathiafulvalene
Formula	C6 H4 S4
Calculated formula	C6 H4 S4
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	8.3101 ± 0.0003 Å
b	12.78 ± 0.0003 Å
c	7.9582 ± 0.0001 Å
α	99.627 ± 0.003°
β	95.906 ± 0.003°
γ	101.083 ± 0.003°
Cell volume	809.74 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0142
Weighted residual factors for significantly intense reflections	0.0112
Weighted residual factors for all reflections included in the refinement	0.019
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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.	7202468.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202468.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202468.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.	7202468.cif