Crystallography Open Database

Information card for entry 4112739

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Structure parameters

Formula	C5 H3 S3
Calculated formula	C5 H3 S3
Title of publication	Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene Derivatives
Authors of publication	Marta Mas-Torrent; Peter Hadley; Stefan T. Bromley; Xavi Ribas; Judit Tarrés; Montserrat Mas; Elies Molins; Jaume Veciana; Concepció Rovira
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8546 - 8553
a	13.976 ± 0.001 Å
b	4.109 ± 0.0001 Å
c	10.927 ± 0.001 Å
α	90°
β	110.118 ± 0.007°
γ	90°
Cell volume	589.22 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.70926 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112739.cif
178898	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112739.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112739.cif
65152	2012-09-05	cif/ Adding structures of 4112739 via cif-deposit CGI script.	4112739.cif