Information card for entry 4115559

Structure parameters

• Formula: C32 H30 Cl2 S2 Si Zr
• Calculated formula: C32 H30 Cl2 S2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[cH]%10[c]1([c]2([Si](C)([c]17[c]6([cH]5[c]28c(c(s[c]912)C)c1ccccc1)C)C)[c]14[c]3%10c(c(s1)C)c1ccccc1)C
• Title of publication: Chiral Ansa Metallocenes with Cp Ring-Fused to Thiophenes and Pyrroles: Syntheses, Crystal Structures, and Isotactic Polypropylene Catalysts
• Authors of publication: John A. Ewen; Michael J. Elder; Robert L. Jones; Arnold L. Rheingold; Louise M. Liable-Sands; Roger D. Sommer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4763 - 4773
• a: 9.5183 ± 0.0002 Å
• b: 35.7383 ± 0.0003 Å
• c: 8.8314 ± 0.0002 Å
• α: 90°
• β: 91.6932 ± 0.0011°
• γ: 90°
• Cell volume: 3002.85 ± 0.1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.2727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No