Information card for entry 4069332

Structure parameters

• Formula: C25 H23 N Zr
• Calculated formula: C25 H23 N Zr
• SMILES: [Zr]123456789%10%11(N([CH]1=[CH]2C3c1ccccc1)c1ccccc1)([cH]1[cH]7[cH]4[cH]5[cH]61)[cH]1[cH]%10[cH]%11[cH]8[cH]91
• Title of publication: Ancillary Ligand and Ketone Substituent Effects on the Rate of Ketone Insertion into Zr−C Bonds of Zirconocene−1-Aza-1,3-diene Complexes
• Authors of publication: Zhang, Jie; Krause, Jeanette A.; Huang, Kuo-Wei; Guan, Hairong
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 2938
• a: 11.6487 ± 0.0005 Å
• b: 7.8515 ± 0.0004 Å
• c: 21.7801 ± 0.001 Å
• α: 90°
• β: 99.606 ± 0.001°
• γ: 90°
• Cell volume: 1964.07 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No