Information card for entry 4021840

Structure parameters

• Chemical name: 2,7-Diisopropyl-4a,10a-dihydro-thianthrene
• Formula: C18 H20 S2
• Calculated formula: C18 H20 S2
• SMILES: CC(C)c1ccc2Sc3c(Sc2c1)ccc(c3)C(C)C
• Title of publication: Ring Inversion Dynamics of Derivatives of Thianthrene Di- and Tetraoxide
• Authors of publication: Daniele Casarini; Carmine Coluccini; Lodovico Lunazzi; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6248 - 6250
• a: 8.4981 ± 0.0012 Å
• b: 8.948 ± 0.0013 Å
• c: 11.3983 ± 0.0016 Å
• α: 90°
• β: 109.065 ± 0.002°
• γ: 90°
• Cell volume: 819.2 ± 0.2 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No