Information card for entry 4068954

Structure parameters

• Formula: C79.62 H68.72 N3 P6 S6 Ti
• Calculated formula: C79.625 H56 N3 P6 S6 Ti
• SMILES: [Ti]123([S]=P(N=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]=P(N=P(S2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]=P(N=P(S3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 30.407 ± 0.0003 Å
• b: 24.515 ± 0.0006 Å
• c: 20.643 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15387.9 ± 0.7 ų
• Cell temperature: 230 ± 0.1 K
• Ambient diffraction temperature: 230 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1973
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No