Information card for entry 1502476

Structure parameters

• Chemical name: 2,2'-[(2,5-dimethoxy-1,4-phenylene)bis(methylene)]bis(3-bromo-5-hexylthiophene)
• Formula: C30 H40 Br2 O2 S2
• Calculated formula: C30 H40 Br2 O2 S2
• SMILES: Brc1c(sc(CCCCCC)c1)Cc1c(OC)cc(c(OC)c1)Cc1sc(cc1Br)CCCCCC
• 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: 4.665 ± 0.002 Å
• b: 7.757 ± 0.004 Å
• c: 20.266 ± 0.008 Å
• α: 96.79 ± 0.01°
• β: 94 ± 0.01°
• γ: 92 ± 0.01°
• Cell volume: 725.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No