Information card for entry 4066205

Structure parameters

• Formula: C26 H30 F5 O Ti
• Calculated formula: C26 H30 F5 O Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345(Oc2c(F)c(c(F)c(F)c2F)F)[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)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: 10.7005 ± 0.0003 Å
• b: 15.342 ± 0.0004 Å
• c: 14.6337 ± 0.0003 Å
• α: 90°
• β: 101.854 ± 0.0017°
• γ: 90°
• Cell volume: 2351.14 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No