Information card for entry 4085750

Structure parameters

• Formula: C56 H64 B O2 P Ti
• Calculated formula: C56 H64 B O2 P Ti
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[c]123[cH]4[cH]5[cH]6[cH]1[Ti]17893456([cH]3[cH]1[cH]7[cH]8[cH]93)(Oc1ccc(cc1)OC)[P](C2(C)C)(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: 9.9005 ± 0.0002 Å
• b: 14.8304 ± 0.0003 Å
• c: 31.2422 ± 0.0007 Å
• α: 90°
• β: 97.868 ± 0.001°
• γ: 90°
• Cell volume: 4544.06 ± 0.17 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: 0.0768
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No