Information card for entry 4085756

Structure parameters

• Formula: C64 H72 B O2 P Ti
• Calculated formula: C64 H72 B O2 P Ti
• SMILES: [Ti]123456789(OC([P+](C([c]%101[cH]2[cH]3[cH]4[cH]5%10)(C)C)(C1CCCCC1)C1CCCCC1)c1ccccc1)(Oc1c(cccc1C)C)[cH]1[cH]6[cH]7[cH]8[cH]91.[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: 12.9393 ± 0.0002 Å
• b: 23.6851 ± 0.0004 Å
• c: 19.1171 ± 0.0004 Å
• α: 90°
• β: 104.687 ± 0.001°
• γ: 90°
• Cell volume: 5667.36 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0915
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No