Information card for entry 4079693

Structure parameters

• Formula: C24 H23 Cl O2 Ti
• Calculated formula: C24 H23 Cl O2 Ti
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]8[cH]7[cH]6[cH]12)(OC(c1ccccc1)COc1ccccc1)Cl
• Title of publication: Ambient-Temperature Carbon‒Oxygen Bond Cleavage of an α-Aryloxy Ketone with Cp2Ti(BTMSA) and Selective Protonolysis of the Resulting Ti‒OR Bonds
• Authors of publication: Desnoyer, Addison N.; Fartel, Beata; MacLeod, K. Cory; Patrick, Brian O.; Smith, Kevin M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7625
• a: 9.132 ± 0.0011 Å
• b: 13.5283 ± 0.0016 Å
• c: 16.404 ± 0.003 Å
• α: 88.597 ± 0.003°
• β: 83.995 ± 0.003°
• γ: 85.32 ± 0.003°
• Cell volume: 2008.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0794
• 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