Information card for entry 7711561

Structure parameters

• Formula: C24 H45 O2 P2 Ti
• Calculated formula: C24 H45 O2 P2 Ti
• SMILES: C[Ti]12(C)c3c(cccc3O[P]2(C(C)(C)C)C(C)(C)C)O[P]1(C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and reactivity of titanium ‘POCOP’ pincer complexes
• Authors of publication: Webster, Leah; Krämer, Tobias; Chadwick, F. Mark
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.028 ± 0.0002 Å
• b: 12.626 ± 0.0003 Å
• c: 15.6016 ± 0.0003 Å
• α: 90°
• β: 90.8481 ± 0.0016°
• γ: 90°
• Cell volume: 2763.01 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0364
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No