Information card for entry 4113196

Structure parameters

• Formula: C23 H32 Cl2 N2 O2 Zr
• Calculated formula: C23 H32 Cl2 N2 O2 Zr
• SMILES: [Zr]1(Cl)(Cl)([O]2CCCC2)([O]2CCCC2)N(CCCN1c1ccccc1)c1ccccc1
• 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: 24.9766 ± 0.0011 Å
• b: 24.9766 ± 0.0011 Å
• c: 7.8479 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4895.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No