Information card for entry 7150071

Structure parameters

• Common name: (4aR,7R,8S,8aS)-4a,5,6,7,8,8a-Hexahydro-7,8-isopropano-4a- methyl-1,3-dithiolo (4,5-b)(1,4)benzodithiin-2-thione
• Chemical name: (4aR,7R,8S,8aS)-4a,5,6,7,8,8a-Hexahydro-7,8-isopropano-4a-methyl-1,3-dithiolo [4,5-b][1,4]benzodithiin-2-thione
• Formula: C13 H16 S5
• Calculated formula: C13 H16 S5
• SMILES: S=C1SC2S[C@]3([C@@H](SC=2S1)[C@@H]1C([C@@H]1CC3)(C)C)C
• Title of publication: Synthetic strategies to chiral organosulfur donors related to bis(ethylenedithio)tetrathiafulvalene.
• Authors of publication: Griffiths, Jon-Paul; Nie, Hui; Brown, R. James; Day, Peter; Wallis, John D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 2155 - 2166
• a: 7.609 ± 0.0001 Å
• b: 9.789 ± 0.0002 Å
• c: 20.1711 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.43 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No