Information card for entry 4069031

Structure parameters

• Formula: C32 H57 O4 Si Ti
• Calculated formula: C32 H57 O4 Si Ti
• SMILES: [Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Title of publication: Evaluation of the Oxygen π-Donation in Permethyltitanocene Silanolates and Alcoholates
• Authors of publication: Varga, Vojtech; Císařová, Ivana; Gyepes, Róbert; Horáček, Michal; Kubišta, Jiří; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1748
• a: 10.5233 ± 0.0002 Å
• b: 11.1081 ± 0.0002 Å
• c: 15.3903 ± 0.0003 Å
• α: 83.5103 ± 0.0011°
• β: 87.7159 ± 0.0011°
• γ: 69.6085 ± 0.001°
• Cell volume: 1675.49 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No