Information card for entry 4069030

Structure parameters

• Formula: C38 H45 O Si Ti
• Calculated formula: C38 H45 O Si Ti
• SMILES: [Ti]12345678(O[Si](c9ccccc9)(c9ccccc9)c9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)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: 20.6532 ± 0.0002 Å
• b: 14.3925 ± 0.0002 Å
• c: 22.6067 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6719.87 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No