Information card for entry 2207143

Structure parameters

• Chemical name: 1^1^,1^3^,4^1^,4^3^-Tetrahydro-1,4(4,7)-di(benzo[c]thiophena)cyclohexaphane
• Formula: C20 H20 S2
• Calculated formula: C20 H20 S2
• SMILES: S1Cc2c(C1)c1CCc3ccc(CCc2cc1)c1c3CSC1
• Title of publication: [2.2]Dihydroisobenzothiophenophane
• Authors of publication: Kannan, Arunchalam; Dix, Ina; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3562 - o3564
• a: 10.088 ± 0.002 Å
• b: 10.182 ± 0.002 Å
• c: 15.247 ± 0.002 Å
• α: 86.53 ± 0.02°
• β: 88.44 ± 0.02°
• γ: 89.81 ± 0.02°
• Cell volume: 1562.7 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes