Information card for entry 4085758

Structure parameters

• Formula: C55 H62 B O P Ti
• Calculated formula: C55 H62 B O P Ti
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Ti]17893456([cH]3[cH]1[cH]7[cH]8[cH]93)(Oc1ccccc1)[P](C2(C)C)(C1CCCCC1)C1CCCCC1.[B-](c1ccccc1)(c1ccccc1)(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: 10.3661 ± 0.0004 Å
• b: 31.4673 ± 0.0012 Å
• c: 13.4927 ± 0.0005 Å
• α: 90°
• β: 95.495 ± 0.002°
• γ: 90°
• Cell volume: 4381 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0683
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No