Information card for entry 4113187

Structure parameters

• Formula: C37 H46 Cl6 N4 O2 Zr2
• Calculated formula: C37 H46 Cl6 N4 O2 Zr2
• SMILES: [Zr]12([Cl][Zr]3([Cl]1)(Cl)([O]1CCCC1)N(CCN3c1ccccc1)c1ccccc1)(Cl)([O]1CCCC1)N(CCN2c1ccccc1)c1ccccc1.ClCCl
• 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: 15.6127 ± 0.0008 Å
• b: 23.0208 ± 0.0011 Å
• c: 24.1039 ± 0.0012 Å
• α: 90°
• β: 105.807 ± 0.001°
• γ: 90°
• Cell volume: 8335.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No