Information card for entry 4113194

Structure parameters

• Common name: rac-[Me2Si(indenyl)2]Zr{PhN(CH2)3NPh}
• Formula: C42 H42 N2 Si Zr
• Calculated formula: C42 H42 N2 Si Zr
• SMILES: c1(ccccc1)N1CCCN(c2ccccc2)[Zr]23456789%101[cH]1[cH]2[c]23cccc[c]42[c]51[Si]([c]1%10[cH]6[cH]7[c]28[c]91cccc2)(C)C.Cc1ccccc1
• Title of publication: Chelate-Controlled Synthesis of Racemic ansa-Zirconocenes
• Authors of publication: Matthew D. LoCoco; Xingwang Zhang; Richard F. Jordan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15231 - 15244
• a: 11.972 ± 0.002 Å
• b: 19.648 ± 0.004 Å
• c: 15.091 ± 0.003 Å
• α: 90°
• β: 109.265 ± 0.003°
• γ: 90°
• Cell volume: 3351 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No