Information card for entry 4085752

Structure parameters

• Formula: C33 H46 Cl O P Ti
• Calculated formula: C33 H46 Cl O P Ti
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)(Oc1c(cccc1C)C)Cl)C(C)(C)P(C1CCCCC1)C1CCCCC1
• 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: 10.6544 ± 0.0002 Å
• b: 12.2709 ± 0.0002 Å
• c: 22.9045 ± 0.0005 Å
• α: 90°
• β: 96.776 ± 0.001°
• γ: 90°
• Cell volume: 2973.6 ± 0.1 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No