Information card for entry 4085751

Structure parameters

• Formula: C31 H42 Cl O P Ti
• Calculated formula: C31 H42 Cl O P Ti
• SMILES: [Ti]12345678(Cl)(Oc9ccccc9)([c]9([cH]2[cH]3[cH]4[cH]19)C(P(C1CCCCC1)C1CCCCC1)(C)C)[cH]1[cH]5[cH]6[cH]8[cH]71
• Title of publication: Synthetic Endeavors toward Titanium Based Frustrated Lewis Pairs with Controlled Electronic and Steric Properties
• Authors of publication: Normand, Adrien T.; Richard, Philippe; Balan, Cédric; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard; Le Gendre, Pierre
• Journal of publication: Organometallics
• Year of publication: 2015
• Pages of publication: 150513110717003
• a: 7.365 ± 0.0006 Å
• b: 23.435 ± 0.002 Å
• c: 32.712 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5646.1 ± 0.8 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No