Crystallography Open Database

Information card for entry 1553715

Preview

Coordinates	1553715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Cl O6 S12
Calculated formula	C24 H16 Cl O6 S12
SMILES	c12c(SC(S1)=C1SC3=C(S1)SCCS3)cc(O)cc2.Cl(=O)(=O)(=O)[O-].c12c(SC(S1)=C1SC3=C(S1)SCCS3)cc(cc2)O
Title of publication	A phenol-fused tetrathiafulvalene: modulation of hydrogen-bond patterns and electrical conductivity in the charge-transfer salt
Authors of publication	Ueda, Akira; Mori, Hatsumi
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	3
Pages of publication	566
a	33.29 ± 0.04 Å
b	7.227 ± 0.007 Å
c	13.232 ± 0.014 Å
α	90°
β	105.227 ± 0.018°
γ	90°
Cell volume	3072 ± 6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1869
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.2367
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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