Information card for entry 4085753

Structure parameters

• Formula: C32 H44 Cl O2 P Ti
• Calculated formula: C32 H44 Cl O2 P Ti
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]8[cH]7[cH]6[cH]12)(Oc1ccc(cc1)OC)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: 19.9023 ± 0.0007 Å
• b: 7.2439 ± 0.0002 Å
• c: 21.7739 ± 0.0006 Å
• α: 90°
• β: 111.675 ± 0.002°
• γ: 90°
• Cell volume: 2917.19 ± 0.16 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: 0.075
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No