Information card for entry 4115558

Structure parameters

• Formula: C30 H28 Cl2 N2 Si Zr
• Calculated formula: C30 H28 Cl2 N2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10%11[c]4(n(cc%10)c4ccccc4)[cH]3[c]2([c]1%11[Si]([c]16[c]25[c]9(n(cc2)c2ccccc2)[cH]8[c]71C)(C)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: 12.7198 ± 0.0002 Å
• b: 12.7198 ± 0.0002 Å
• c: 34.1068 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5518.25 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No