Information card for entry 4513982

Structure parameters

• Chemical name: (pentamethylcyclopentadienyl)(triphenylphosphinimido) titanium dichloride benzene solvate
• Formula: C34 H36 Cl2 N P Ti
• Calculated formula: C34 H36 Cl2 N P Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]2345(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl)C)C)C)C.c1ccccc1
• Title of publication: Chain Transfer to Solvent in Propene Polymerization with Ti Cp-phosphinimide Catalysts: Evidence for Chain Termination via Ti‒C Bond Homolysis
• Authors of publication: Ehm, Christian; Cipullo, Roberta; Passaro, Miriana; Zaccaria, Francesco; Budzelaar, Peter H. M.; Busico, Vincenzo
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 7989
• a: 8.463 ± 0.0019 Å
• b: 20.965 ± 0.008 Å
• c: 35.984 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6385 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No