Information card for entry 7150070

Structure parameters

• Common name: (4aR,5R,7S,8aS)-4a,5,6,7,8,8a-Hexahydro-5,7-methano-4a,6,6- trimethyl-1,3-dithiolo(4,5-b)-(1,4)benzodithiin-2-thione
• Chemical name: (4aR,5R,7S,8aS)-4a,5,6,7,8,8a-Hexahydro-5,7-methano-4a,6,6-trimethyl- 1,3-dithiolo[4,5-b]-[1,4]benzodithiin-2-thione
• Formula: C13 H16 S5
• Calculated formula: C13 H16 S5
• SMILES: S=C1SC2S[C@@H]3[C@](SC=2S1)([C@H]1C([C@@H](C3)C1)(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: 7.2322 ± 0.0002 Å
• b: 9.3635 ± 0.0002 Å
• c: 11.3961 ± 0.0003 Å
• α: 90°
• β: 106.405 ± 0.0011°
• γ: 90°
• Cell volume: 740.31 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No