Information card for entry 2004935

Structure parameters

• Common name: (Me~3~TTF)~2~C(OH)Me
• Chemical name: [1,1'-bis(3',4,4'-trimethyl-tetrathiafulvalen-3-yl)] hemi-ethanol solvate
• Formula: C21 H25 O1.5 S8
• Calculated formula: C22 H22 O2 S8
• SMILES: S1C(SC(=C1C)C)=C1SC(=C(S1)C(C1=C(SC(S1)=C1SC(=C(S1)C)C)C)(C)O)C.OCC
• Title of publication: 1,1-Bis(3',4,4'-trimethyltetrathiafulvalen-3-yl)ethanol Ethanol Hemisolvate; a New Bifunctional π-Donor Molecule
• Authors of publication: Dolbecq, A.; Fourmigué, M.; Batail, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1543 - 1545
• a: 7.802 ± 0.003 Å
• b: 12.138 ± 0.002 Å
• c: 14.748 ± 0.002 Å
• α: 95.77 ± 0.01°
• β: 99.33 ± 0.02°
• γ: 104.28 ± 0.02°
• Cell volume: 1321.1 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for all reflections: 1.527
• Goodness-of-fit parameter for significantly intense reflections: 1.373
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No