Crystallography Open Database

Information card for entry 4025954

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Structure parameters

Formula	C20 H10 F7 N O6 S4
Calculated formula	C20 H10 F7 N O6 S4
Title of publication	Benzodicarbomethoxytetrathiafulvalene Derivatives as Soluble Organic Semiconductors
Authors of publication	Francisco Otón; Raphael Pfattner; Neil S. Oxtoby; Marta Mas-Torrent; Klaus Wurst; Xavier Fontrodona; Yoann Olivier; Jérôme Cornil; Jaume Veciana; Concepció Rovira
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	154 - 163
a	8.6082 ± 0.001 Å
b	13.6635 ± 0.0016 Å
c	21.298 ± 0.003 Å
α	97.782 ± 0.002°
β	90.026 ± 0.002°
γ	102.338 ± 0.002°
Cell volume	2423.5 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1564
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025954.cif
178438	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025954.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025954.cif
37363	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025954 via cif-deposit CGI script.	4025954.cif