Information card for entry 1502477

Structure parameters

• Chemical name: 2,8-dihexylanthra[2,3-b:6,7-b']dithiophene-5,11-dione
• Formula: C30 H32 O2 S2
• Calculated formula: C30 H32 O2 S2
• Title of publication: Synthesis of isomerically pure anti-anthradithiophene derivatives.
• Authors of publication: Tylleman, Benoît; Vande Velde, Christophe M. L.; Balandier, Jean-Yves; Stas, Sara; Sergeyev, Sergey; Geerts, Yves Henri
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5208 - 5211
• a: 6.5606 ± 0.0012 Å
• b: 7.3288 ± 0.0013 Å
• c: 13.452 ± 0.002 Å
• α: 83.044 ± 0.003°
• β: 87.215 ± 0.003°
• γ: 77.447 ± 0.003°
• Cell volume: 626.52 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No