Information card for entry 7206067

Structure parameters

• Formula: C44 H52 Br2 Si2
• Calculated formula: C44 H52 Br2 Si2
• SMILES: c12c(c(c3c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(c3)cc(cc1)Br)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(c2)cc(cc1)Br
• Title of publication: Synthesis of regioregular pentacene-containing conjugated polymers
• Authors of publication: Okamoto, Toshihiro; Jiang, Ying; Becerril, Hector A.; Hong, Sanghyun; Senatore, Michelle L.; Tang, Ming L.; Toney, Michael F.; Siegrist, Theo; Bao, Zhenan
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 7078
• a: 10.5231 ± 0.0008 Å
• b: 10.9713 ± 0.0008 Å
• c: 17.445 ± 0.002 Å
• α: 90.807 ± 0.008°
• β: 89.922 ± 0.008°
• γ: 91.961 ± 0.006°
• Cell volume: 2012.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1542
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0662
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No