Information card for entry 7711564

Structure parameters

• Formula: C28 H44 Br O2 P2 Ti
• Calculated formula: C28 H44 Br O2 P2 Ti
• SMILES: c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Ti]2(c1ccccc1)([P](C(C)(C)C)(C(C)(C)C)O3)Br
• 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: 15.4564 ± 0.0002 Å
• b: 12.727 ± 0.0002 Å
• c: 15.5888 ± 0.0002 Å
• α: 90°
• β: 97.7926 ± 0.0014°
• γ: 90°
• Cell volume: 3038.21 ± 0.07 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: 0.0629
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No