Information card for entry 4066203

Structure parameters

• Formula: C23 H35 O Ti
• Calculated formula: C23 H35 O Ti
• SMILES: [Ti]123456789(OC(C[c]%101[c]2([c]3([c]4([c]5%10C)C)C)C)(C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• Title of publication: Influence of the Ti−O−C Angle on the Oxygen-to-Titanium π-Donation in [Cp2*Ti(III)OR] Complexes∥
• Authors of publication: Gyepes, Róbert; Varga, Vojtech; Horáček, Michal; Kubišta, Jiří; Pinkas, Jiří; Mach, Karel
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3780
• a: 8.6373 ± 0.0004 Å
• b: 8.9208 ± 0.0004 Å
• c: 15.1205 ± 0.0008 Å
• α: 85.006 ± 0.003°
• β: 75.619 ± 0.003°
• γ: 69.674 ± 0.002°
• Cell volume: 1058.28 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.081
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No