Information card for entry 2012453

Structure parameters

• Formula: C29 H20 S2
• Calculated formula: C29 H20 S2
• SMILES: S1CSC23c4ccccc4C(C4c5ccccc5C12c1c4cccc1)c1c3cccc1
• Title of publication: An anthracene dimer with a fused 1,3-dithiole ring at 193K
• Authors of publication: Kansikas, Jarno; Sipilä, Kaija
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o16 - o18
• a: 10.619 ± 0.002 Å
• b: 16.605 ± 0.003 Å
• c: 11.966 ± 0.002 Å
• α: 90°
• β: 104.67 ± 0.03°
• γ: 90°
• Cell volume: 2041.2 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes