Information card for entry 2015486

Structure parameters

• Common name: tetrathiafulvalene
• Chemical name: 2,2'-bis(1,3-dithiole), low-temparature (γ) phase
• Formula: C6 H4 S4
• Calculated formula: C6 H4 S4
• SMILES: C1=CSC(=C2SC=CS2)S1
• Title of publication: Tetrathiafulvalene revisited
• Authors of publication: Batsanov, Andrei S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o501 - o504
• a: 14.625 ± 0.003 Å
• b: 3.909 ± 0.001 Å
• c: 13.812 ± 0.003 Å
• α: 90°
• β: 100.9 ± 0.01°
• γ: 90°
• Cell volume: 775.4 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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 all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes