Information card for entry 4083877

Structure parameters

• Formula: C29 H49 Si Ti
• Calculated formula: C29 H49 Si Ti
• SMILES: [Ti]123456789(C(=C([H]1)C(C)(C)C)[Si](C)(C)C)([c]1([c]2([c]4([c]5([c]31C)C)C)C)C)[c]1([c]6([c]7([c]8([c]19C)C)C)C)C
• Title of publication: Steric Effects in Reactions of Decamethyltitanocene Hydride with Internal Alkynes, Conjugated Diynes, and Conjugated Dienes
• Authors of publication: Pinkas, Jiří; Gyepes, Róbert; Císařová, Ivana; Kubišta, Jiří; Horáček, Michal; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140702161538000
• a: 19.4544 ± 0.0007 Å
• b: 11.2899 ± 0.0004 Å
• c: 12.8164 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.97 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No