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Information card for entry 4000022
Preview
Coordinates | 4000022.cif |
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Original paper (by DOI) | HTML |
Common name | Bis(EDT-TTF)ethane,FeCl4,0.5 THF |
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Chemical name | 1,2-Bis(ethylenedithiotetrathiafulvalene)ethane cation, tetrachloroferrate, THF solvate |
Formula | C20 H18 Cl4 Fe O0.5 S12 |
Calculated formula | C20 H18 Cl4 Fe O0.5 S12 |
SMILES | C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2.C1CCCO1.[Cl-][Fe](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 | 14.503 ± 0.0014 Å |
b | 13.9152 ± 0.0014 Å |
c | 31.148 ± 0.003 Å |
α | 90° |
β | 90.644 ± 0.01° |
γ | 90° |
Cell volume | 6285.6 ± 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 | 0.2077 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for all reflections | 0.0728 |
Weighted residual factors for significantly intense reflections | 0.0489 |
Goodness-of-fit parameter for all reflections | 0.686 |
Goodness-of-fit parameter for significantly intense reflections | 0.962 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4000022.html
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