Information card for entry 4079558

Structure parameters

• Formula: C26 H29 O P Ti
• Calculated formula: C26 H29 O P Ti
• SMILES: [Ti]123456789([P](C)(C)C)(OC9(c9ccccc9)c9ccccc9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis, Structural Characterization, and Reactivity of Cp2- and (CpMe)2-Ligated Titanaaziridines and Titanaoxiranes with Fast Enantiomer Interconversion Rates
• Authors of publication: Li, Ling; Kristian, Kathleen E.; Han, Arthur; Norton, Jack R.; Sattler, Wesley
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8218
• a: 9.587 ± 0.003 Å
• b: 27.381 ± 0.007 Å
• c: 9.049 ± 0.002 Å
• α: 90°
• β: 108.11 ± 0.004°
• γ: 90°
• Cell volume: 2257.7 ± 1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.1134
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No