Information card for entry 7234777

Structure parameters

• Formula: C28 H36 O2 S2
• Calculated formula: C28 H36 O2 S2
• SMILES: s1c2c(sc3c2ccc(OCCCCC(C)C)c3)c2c1cc(OCCCCC(C)C)cc2
• Title of publication: Design, synthesis, chemical stability, packing, cyclic voltammetry, ionisation potential, and charge transport of [1]benzothieno[3,2-b][1]benzothiophene derivatives
• Authors of publication: Christian Ruzie; Jolanta Karpinska; Anne Laurent; Lionel Sanguinet; Simon Hunter; Thomas D. Anthopoulos; Vincent Lemaur; Jerome Cornil; Alan R. Kennedy; Oliver Fenwick; Paolo Samori; Guillaume Schweicher; Basab Chattopadhyay; Yves Henri Geerts
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 4863 - 4879
• a: 7.639 ± 0.003 Å
• b: 7.759 ± 0.003 Å
• c: 42.556 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2522.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No