Information card for entry 4113188

Structure parameters

• Common name: [Cp2]Zr{PhN(CH2)3NPh}
• Formula: C25 H26 N2 Zr
• Calculated formula: C25 H26 N2 Zr
• SMILES: C1CCN(c2ccccc2)[Zr]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]9[cH]8[cH]7[cH]62)N1c1ccccc1
• 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: 17.627 ± 0.003 Å
• b: 7.7849 ± 0.0012 Å
• c: 14.749 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2023.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No