Information card for entry 4083879

Structure parameters

• Formula: C30 H49 Si2 Ti
• Calculated formula: C30 H49 Si2 Ti
• SMILES: [Ti]123456789%10([c]%11([c]1([c]2([c]3([c]4%11C)C)C)C)C)([c]1([c]5([c]6([c]7([c]%101C)C)C)C)C)[C](#[C]8[Si](C)(C)C)C\9=C/[Si](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: 9.1724 ± 0.0002 Å
• b: 11.2649 ± 0.0003 Å
• c: 14.9968 ± 0.0003 Å
• α: 88.751 ± 0.001°
• β: 81.836 ± 0.001°
• γ: 82.226 ± 0.001°
• Cell volume: 1519.76 ± 0.06 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: 0.0511
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No