Information card for entry 2007430

Structure parameters

• Chemical name: 3,4-Dimethyltetrathiafulvalene
• Formula: C8 H8 S4
• Calculated formula: C8 H8 S4
• SMILES: S1C=C[S]=C1C1=[S]C(=C(S1)C)C
• Title of publication: 3,4-Dimethyltetrathiafulvalene
• Authors of publication: Uzelmeier, Calvin E.; Fourmigué, Marc; Dunbar, Kim R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1047 - 1049
• a: 7.425 ± 0.002 Å
• b: 9.568 ± 0.003 Å
• c: 14.035 ± 0.004 Å
• α: 90°
• β: 97.13 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 989.4 ± 0.5 ų
• Cell temperature: 163 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes