Information card for entry 4066029

Structure parameters

• Formula: C70 H76 O4 Ti2
• Calculated formula: C70 H76 O4 Ti2
• SMILES: [Ti]123([O]4[Ti]5([O]2c2c(c6cccc(c7c(O1)c(cc(c7)C)C(C)(C)C)c36)cc(cc2C(C)(C)C)C)(Oc1c(cc(cc1c1cccc(c2cc(cc(c24)C(C)(C)C)C)c51)C)C(C)(C)C)Cc1ccccc1)Cc1ccccc1
• Title of publication: Intramolecular C−H Activation of a Bisphenolate(benzene)-Ligated Titanium Dibenzyl Complex. Competing Pathways Involving α-Hydrogen Abstraction and σ-Bond Metathesis†
• Authors of publication: Golisz, Suzanne R.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5026
• a: 14.0179 ± 0.0008 Å
• b: 14.4801 ± 0.0008 Å
• c: 14.7317 ± 0.001 Å
• α: 99.366 ± 0.003°
• β: 104.864 ± 0.004°
• γ: 92.774 ± 0.003°
• Cell volume: 2838.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1485
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No