Information card for entry 4000472

Structure parameters

• Chemical name: 4',3''''-dihexyl-2,2';5',2'';5'',2''';5''',2'''';5'''',2'''''-sexithiophene
• Formula: C36 H38 S6
• Calculated formula: C36 H38 S6
• SMILES: CCCCCCc1cc(sc1c1ccc(s1)c1ccc(s1)c1sc(cc1CCCCCC)c1cccs1)c1cccs1
• Authors of publication: Kiriy, Nataliya.; Kiriy, Anton; Stamm, Manfred; Richter, S.; Ploetner, M.; Fisher, W.-J.; Krebs, Frederik C.; Senkovska, I.; Adler, Hans-juergen.
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 13.879 ± 0.003 Å
• b: 5.5797 ± 0.0006 Å
• c: 22.205 ± 0.004 Å
• α: 90°
• β: 96.53 ± 0.02°
• γ: 90°
• Cell volume: 1708.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No