Information card for entry 7711567

Structure parameters

• Formula: C28 H44 Cl O2 P2 Ti
• Calculated formula: C28 H44 Cl O2 P2 Ti
• SMILES: c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Ti]2(c1ccccc1)(Cl)[P](C(C)(C)C)(C(C)(C)C)O3
• 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: 15.3936 ± 0.0003 Å
• b: 12.72 ± 0.0003 Å
• c: 15.5084 ± 0.0004 Å
• α: 90°
• β: 98.601 ± 0.002°
• γ: 90°
• Cell volume: 3002.5 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0636
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1009
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No