Information card for entry 4114401

Structure parameters

• Formula: C36 H41 N O Zr
• Calculated formula: C36 H41 N O Zr
• SMILES: [Zr]123456789%10(OCC(N1c1c(cccc1C)C)c1ccccc1)[cH]1[cH]2[c]23CCCC[c]42[c]51CC[c]1%10[c]29[c]8([cH]7[cH]61)CCCC2
• Title of publication: Epoxide-Opening and Group-Transfer Reactions Mediated by Monomeric Zirconium Imido Complexes
• Authors of publication: Suzanne A. Blum; Patrick J. Walsh; Robert G. Bergman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14276 - 14277
• a: 8.599 ± 0.013 Å
• b: 40.63 ± 0.04 Å
• c: 8.717 ± 0.014 Å
• α: 90°
• β: 108.85 ± 0.04°
• γ: 90°
• Cell volume: 2882 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.345
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No