Information card for entry 4069032

Structure parameters

• Formula: C24 H39 O Ti
• Calculated formula: C24 H39 O Ti
• SMILES: [Ti]12345678(OC(C)(C)C)([c]9([c]1([c]2([c]3([c]49C)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: 14.8922 ± 0.0001 Å
• b: 10.8752 ± 0.0002 Å
• c: 14.7644 ± 0.0002 Å
• α: 90°
• β: 109.453 ± 0.0009°
• γ: 90°
• Cell volume: 2254.67 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0902
• 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