Information card for entry 7019693

Structure parameters

• Formula: C48 H33 B F20 O P Ti
• Calculated formula: C48 H33 B F20 O P Ti
• SMILES: [Ti]12345678(Oc9ccccc9[PH+](C(C)(C)C)C(C)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 18.5031 ± 0.0008 Å
• b: 17.862 ± 0.0008 Å
• c: 27.4342 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9067.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No