Crystallography Open Database

Information card for entry 4000023

Preview

Coordinates	4000023.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(EDT)ethane, GaCl4, 0.5 THF
Chemical name	1,2-bis(ethylenedithiotetrathiafulvalenyl)ethane, tetrachlorogallate, 1/2 tetrahydrofurane
Formula	C20 H18 Cl4 Ga O0.5 S12
Calculated formula	C20 H18 Cl4 Ga O0.5 S12
SMILES	C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2.C1CCCO1.[Cl-][Ga](Cl)(Cl)Cl
Title of publication	Mixed-Valence, Layered, Cation Radical Salts of the Ethane-Bridged Dimeric Tetrathiafulvalene [(EDT-TTF‒CH~2^‒^~)~2~^•+^][X^-^][THF]~0.5~, X^-^ = FeCl~4~^-^, GaCl~4~^-^
Authors of publication	Mézière, Cécile; Fourmigué, Marc; Canadell, Enric; Clérac, Rodolphe; Bechgaard, Klaus; Auban-Senzier, Pascale
Journal of publication	Chemistry of Materials
Year of publication	2000
Journal volume	12
Journal issue	8
Pages of publication	2250 - 2256
a	14.5016 ± 0.0014 Å
b	13.9153 ± 0.0014 Å
c	31.139 ± 0.003 Å
α	90°
β	90.804 ± 0.01°
γ	90°
Cell volume	6283 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0873
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for all reflections	0.1138
Weighted residual factors for significantly intense reflections	0.1006
Goodness-of-fit parameter for all reflections	0.933
Goodness-of-fit parameter for significantly intense reflections	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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