Information card for entry 2006477

Structure parameters

• Chemical name: 2,13-Dithia[3]metacyclo[3](1,7)-naphthalenophane
• Formula: C20 H18 S2
• Calculated formula: C20 H18 S2
• SMILES: C1SCc2ccc3cccc(c3c2)CSCc2cccc1c2
• Title of publication: 2,13-Dithia[3]metacyclo[3](2,3)naphthalenophane and 2,13-Dithia[3]metacyclo[3](1,7)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: 9
• Pages of publication: 1307 - 1310
• a: 8.846 ± 0.002 Å
• b: 13.178 ± 0.003 Å
• c: 13.876 ± 0.003 Å
• α: 90°
• β: 101.28 ± 0.02°
• γ: 90°
• Cell volume: 1586.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.1147
• Goodness-of-fit parameter for all reflections: 0.921
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No