Crystallography Open Database

Information card for entry 7052633

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Structure parameters

Formula	C62 H43 N O4 S12
Calculated formula	C62 H43 N O4 S12
Title of publication	A binaphthol-substituted tetrathiafulvalene with axial chirality and its enantiopure TCNQF4 charge-transfer salts
Authors of publication	Saad, Ali; Jeannin, Olivier; Fourmigué, Marc
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	5
Pages of publication	1004
a	46.597 ± 0.004 Å
b	8.8358 ± 0.0007 Å
c	13.4499 ± 0.0009 Å
α	90°
β	93.6 ± 0.003°
γ	90°
Cell volume	5526.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1586
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7052633.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7052633.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052633.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052633.cif
21418	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7052632, 7052633, 7052634, 7052635 via cif-deposit CGI script.	7052633.cif