Information card for entry 7150069

Structure parameters

• Common name: (1R,5S,5S)-Spiro(6,6-dimethyl-bicyclo(3.1.1)heptane)-2,5-(5,6- dihydro-(1,3)dithiolo(4,5-b)(1,4)dithiine-2-thione)
• Chemical name: (1R,5S,5S)-Spiro[6,6-dimethyl-bicyclo[3.1.1]heptane]-2,5- [5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione]
• Formula: C13 H16 S5
• Calculated formula: C13 H16 S5
• SMILES: S=C1SC2SC[C@]3(SC=2S1)CC[C@H]1C[C@@H]3C1(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: 6.3217 ± 0.0002 Å
• b: 13.4551 ± 0.0004 Å
• c: 17.512 ± 0.0005 Å
• α: 90°
• β: 93.06 ± 0.0016°
• γ: 90°
• Cell volume: 1487.43 ± 0.08 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: 0.0682
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No