Information card for entry 4074354

Structure parameters

• Formula: C18 H22 B Cl5 N6 S3 Zr
• Calculated formula: C18 H22 B Cl5 N6 S3 Zr
• SMILES: [Zr]123456(Cl)(Cl)([S]=c7n([BH](n8c(=[S]1)n(cc8)C)n1c(=[S]2)n(cc1)C)ccn7C)[cH]1[cH]3[cH]4[cH]5[cH]61.C(Cl)(Cl)Cl
• Title of publication: Cp[TmMe]ZrCl2, a Tris(2-mercapto-1-methylimidazolyl)hydroborato Complex of Zirconium and a New Type of Precatalyst for Olefin Polymerization
• Authors of publication: Buccella, Daniela; Shultz, Abraham; Melnick, Jonathan G.; Konopka, Felicia; Parkin, Gerard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5496
• a: 10.881 ± 0.008 Å
• b: 14.128 ± 0.009 Å
• c: 19.276 ± 0.014 Å
• α: 76.05 ± 0.012°
• β: 85.226 ± 0.011°
• γ: 84.859 ± 0.012°
• Cell volume: 2858 ± 3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2196
• 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