Information card for entry 7019694

Structure parameters

• Formula: C24 H32 O P Ti
• Calculated formula: C24 H32 O P Ti
• SMILES: [Ti]123456789([P](c%10c(cccc%10)O1)(C(C)(C)C)C(C)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Cationic Ti(iv) and neutral Ti(iii) titanocene-phosphinoaryloxide frustrated Lewis pairs: hydrogen activation and catalytic amine-borane dehydrogenation.
• Authors of publication: Chapman, Andy M.; Wass, Duncan F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9067 - 9072
• a: 9.599 ± 0.002 Å
• b: 10.528 ± 0.003 Å
• c: 10.456 ± 0.003 Å
• α: 90°
• β: 96.26 ± 0.006°
• γ: 90°
• Cell volume: 1050.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No