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Information card for entry 4000021
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Coordinates | 4000021.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Bis(EDT)ethane |
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Chemical name | 1,2-bis(3',4'-(ethylendithio)-tetrathiafulvalen-3-yl)ethane |
Formula | C18 H14 S12 |
Calculated formula | C18 H14 S12 |
SMILES | C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2 |
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 | 11.6493 ± 0.0014 Å |
b | 9.5395 ± 0.0014 Å |
c | 21.751 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2417.1 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.3571 |
Residual factor for significantly intense reflections | 0.0546 |
Weighted residual factors for all reflections | 0.1133 |
Weighted residual factors for significantly intense reflections | 0.0693 |
Goodness-of-fit parameter for all reflections | 0.914 |
Goodness-of-fit parameter for significantly intense reflections | 1.157 |
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/4000021.html
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