Information card for entry 7711568

Structure parameters

• Formula: C44 H78 Cl2 O4 P4 Ti
• Calculated formula: C44 H78 Cl2 O4 P4 Ti
• SMILES: [Ti]12(Cl)(Cl)(Oc3c([P]1(C(C)(C)C)C(C)(C)C)c(OP(C(C)(C)C)C(C)(C)C)ccc3)Oc1c([P]2(C(C)(C)C)C(C)(C)C)c(OP(C(C)(C)C)C(C)(C)C)ccc1
• 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: 19.8638 ± 0.001 Å
• b: 29.354 ± 0.002 Å
• c: 19.5939 ± 0.0011 Å
• α: 90°
• β: 96.659 ± 0.005°
• γ: 90°
• Cell volume: 11347.8 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2724
• Residual factor for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections: 0.4597
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.4597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4506
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No