Information card for entry 4066204

Structure parameters

• Formula: C30 H45 O Ti
• Calculated formula: C30 H45 O Ti
• SMILES: [Ti]12345678(OC9%10CC%11CC(C9)CC(C%10)C%11)([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: 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: 9.096 ± 0.0003 Å
• b: 14.5667 ± 0.0003 Å
• c: 19.8181 ± 0.0006 Å
• α: 90°
• β: 102.257 ± 0.0013°
• γ: 90°
• Cell volume: 2566.02 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0773
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No