Information card for entry 2007527

Structure parameters

• Common name: Adamantyl dithiete
• Chemical name: 3,4–Bis(1–adamantyl)–1,2–dithiete
• Formula: C22 H30 S2
• Calculated formula: C22 H30 S2
• SMILES: s1sc(c1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
• Title of publication: 3,4-Bis(1-adamantyl)-1,2-dithiete: the First Structurally Characterized Dithiete Unsupported by a Ring or Benzenoid Frame
• Authors of publication: Donahue, James P.; Holm, Richard H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1175 - 1178
• a: 13.047 ± 0.0002 Å
• b: 13.3683 ± 0.0001 Å
• c: 21.467 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3744.19 ± 0.08 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No