Information card for entry 2006207

Structure parameters

• Chemical name: 2,13-dithia[3]orthocyclo[3](2,3)-naphthalenophane
• Formula: C20 H18 S2
• Calculated formula: C20 H18 S2
• SMILES: C1SCc2cc3ccccc3cc2CSCc2ccccc12
• Title of publication: 2,13-Dithia[3]orthocyclo[3](2,3)naphthalenophane
• Authors of publication: Jones, Peter G.; Kuś, Piotr
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 786 - 787
• a: 10.646 ± 0.003 Å
• b: 11.286 ± 0.003 Å
• c: 14.205 ± 0.004 Å
• α: 78.2 ± 0.02°
• β: 80.64 ± 0.02°
• γ: 71.77 ± 0.02°
• Cell volume: 1577.9 ± 0.8 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: 0.0594
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.0916
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No