Information card for entry 7711566

Structure parameters

• Formula: C52 H104 Cl2 O4 P4 Si2 Ti2
• Calculated formula: C52 H104 Cl2 O4 P4 Si2 Ti2
• SMILES: c12c3cccc1O[P](C(C)(C)C)(C(C)(C)C)[Ti]12([H][Ti]24(c5c(cccc5O[P]2(C(C)(C)C)C(C)(C)C)O[P]4(C(C)(C)C)C(C)(C)C)(Cl)[H]1)(Cl)[P](C(C)(C)C)(C(C)(C)C)O3.C[Si](C)(C)C.C[Si](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: 10.7943 ± 0.0001 Å
• b: 22.1846 ± 0.0003 Å
• c: 27.3239 ± 0.0003 Å
• α: 90°
• β: 91.8675 ± 0.001°
• γ: 90°
• Cell volume: 6539.7 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections: 0.1945
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9828
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No