Information card for entry 2215034

Structure parameters

• Chemical name: 2,13-Dithia[3.3](1,3)(2,3)naphthalenophane
• Formula: C24 H20 S2
• Calculated formula: C24 H20 S2
• SMILES: C1SCc2cc3ccccc3cc2CSCc2cc3ccccc3c1c2
• Title of publication: 2,13-Dithia[3.3](1,3)(2,3)naphthalenophane
• Authors of publication: Jones, Peter G.; Kuś, Piotr
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3920 - o3920
• a: 10.6839 ± 0.0011 Å
• b: 8.4014 ± 0.0008 Å
• c: 20.285 ± 0.002 Å
• α: 90°
• β: 98 ± 0.005°
• γ: 90°
• Cell volume: 1803.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes