Information card for entry 7203420

Structure parameters

• Formula: C63 H53 Cl3 Si2
• Calculated formula: C63 H53 Cl3 Si2
• SMILES: [Si]12(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)CCC2.ClC(Cl)Cl
• Title of publication: Comparative studies of the geometric and electronic properties of 1,1-disubstituted-2,3,4,5-tetraphenylsiloles and 1,1,2,2-tetramethyl-3,4,5,6-tetraphenyl-1,2-disila-3,5-cyclohexadiene
• Authors of publication: Xiaowei Zhan; Chad Risko; Alexander Korlyukov; Francis Sena; Tatiana V. Timofeeva; Mikhail Yu. Antipin; Stephen Barlow; Jean-Luc Brédas; Seth R. Marder
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 3814
• a: 10.356 ± 0.004 Å
• b: 13.044 ± 0.005 Å
• c: 19.594 ± 0.007 Å
• α: 97.79 ± 0.008°
• β: 104.678 ± 0.008°
• γ: 99.573 ± 0.009°
• Cell volume: 2480.6 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2242
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No