Information card for entry 7202075

Structure parameters

• Formula: C47 H34 Si
• Calculated formula: C47 H34 Si
• SMILES: [Si]1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)C1c2ccccc2c2ccccc12
• Title of publication: Fluorenyl-substituted silole molecules: geometric, electronic, optical, and device properties
• Authors of publication: Zhan, Xiaowei; Haldi, Andreas; Risko, Chad; Chan, Calvin K.; Zhao, Wei; Timofeeva, Tatiana V.; Korlyukov, Aleksander; Antipin, Mikhail Yu.; Montgomery, Sarah; Thompson, Evans; An, Zesheng; Domercq, Benoit; Barlow, Stephen; Kahn, Antoine; Kippelen, Bernard; Brédas, Jean-Luc; Marder, Seth R.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 3157
• a: 13.448 ± 0.004 Å
• b: 10.218 ± 0.002 Å
• c: 25.111 ± 0.006 Å
• α: 90°
• β: 97.34 ± 0.02°
• γ: 90°
• Cell volume: 3422.3 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No