Information card for entry 4068952

Structure parameters

• Formula: C66.92 H72.48 N4 P4 S4 Zr
• Calculated formula: C66.91 H60 N4 P4 S4 Zr
• SMILES: [Zr]12([S]=P(N=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]=P(N=P(S2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N(CC)CC)N(CC)CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 46.952 ± 0.007 Å
• b: 14.9921 ± 0.0005 Å
• c: 19.0567 ± 0.0007 Å
• α: 90°
• β: 90.823 ± 0.002°
• γ: 90°
• Cell volume: 13413 ± 2 ų
• Cell temperature: 230 ± 0.1 K
• Ambient diffraction temperature: 230 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No