Information card for entry 4512440

Structure parameters

• Formula: C34 H20 S4
• Calculated formula: C34 H20 S4
• SMILES: c1cccc2c(c3c(c4ccccc4c(c3c(c12)c1sccc1)c1sccc1)c1sccc1)c1sccc1
• Title of publication: Characterization of New Rubrene Analogues with Heteroaryl Substituents
• Authors of publication: Mamada, Masashi; Katagiri, Hiroshi; Sakanoue, Tomo; Tokito, Shizuo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 442
• a: 13.601 ± 0.002 Å
• b: 9.2479 ± 0.0015 Å
• c: 20.718 ± 0.003 Å
• α: 90°
• β: 92.771 ± 0.002°
• γ: 90°
• Cell volume: 2602.9 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0579
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No