Information card for entry 7711565

Structure parameters

• Formula: C27 H50 Cl O2 P2 Ti
• Calculated formula: C27 H50 Cl O2 P2 Ti
• SMILES: C(C(C)(C)C)[Ti]12(c3c(cccc3O[P]1(C(C)(C)C)C(C)(C)C)O[P]2(C(C)(C)C)C(C)(C)C)Cl
• 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: 17.16 ± 0.0003 Å
• b: 17.16 ± 0.0003 Å
• c: 21.1327 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6222.9 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections: 0.1585
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No