Information card for entry 4083878

Structure parameters

• Formula: C31 H45 Si Ti
• Calculated formula: C31 H45 Si Ti
• SMILES: [Ti]123456789([CH](=C1c1ccccc1)[Si](C)(C)C)([c]1([c]2(C)[c]3([c]4(C)[c]51C)C)C)[c]1([c]6([c]7([c]8([c]91C)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: 9.6744 ± 0.0002 Å
• b: 10.3617 ± 0.0002 Å
• c: 15.4189 ± 0.0003 Å
• α: 83.541 ± 0.001°
• β: 72.212 ± 0.001°
• γ: 73.77 ± 0.001°
• Cell volume: 1412.47 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No