Information card for entry 4068953

Structure parameters

• Formula: C50 H45 N3 P4 S4 Ti
• Calculated formula: C50 H45 N3 P4 S4 Ti
• SMILES: [Ti]12([S]=P(N=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]=P(N=P(S2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=NCC
• Title of publication: Bis(imidodithiodiphosphinato) Titanium and Zirconium Complexes: Synthesis, Characterization, and Their Catalytic Activity in the Polymerization of α-Olefins
• Authors of publication: Chen, Fapu; Kapon, Moshe; Woollins, J. Derek; Eisen, Moris S.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2391
• a: 11.906 ± 0.002 Å
• b: 13.98 ± 0.002 Å
• c: 16.088 ± 0.002 Å
• α: 78.62 ± 0.01°
• β: 68.63 ± 0.008°
• γ: 82.19 ± 0.007°
• Cell volume: 2438.6 ± 0.6 ų
• Cell temperature: 230 ± 0.1 K
• Ambient diffraction temperature: 230 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2193
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No