Information card for entry 4115561

Structure parameters

• Formula: C33.5 H32 Cl3 N Si Zr
• Calculated formula: C33 H31 Cl2 N Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10%11[c]4(n(c(c%10)C)c4ccccc4)[cH]3[c]2([c]1%11[Si](C)(C)[c]15[c]6([cH]7[c]28[c]91cccc2c1ccccc1)C)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: 13.7403 ± 0.0002 Å
• b: 17.3226 ± 0.0002 Å
• c: 26.3308 ± 0.0003 Å
• α: 90°
• β: 91.647 ± 0.0002°
• γ: 90°
• Cell volume: 6264.61 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No