Information card for entry 4113195

Structure parameters

• Formula: C22 H32 Cl2 N2 O2 Zr
• Calculated formula: C22 H32 Cl2 N2 O2 Zr
• SMILES: Cl[Zr](N(c1ccccc1)C)(N(c1ccccc1)C)(Cl)([O]1CCCC1)[O]1CCCC1
• 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: 31.469 ± 0.006 Å
• b: 10.855 ± 0.002 Å
• c: 14.079 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4809.3 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No