Information card for entry 4069334

Structure parameters

• Formula: C38 H33 N O Zr
• Calculated formula: C38 H33 N O Zr
• SMILES: [Zr]123456789(OC(C(C=CN1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[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: 9.3835 ± 0.0001 Å
• b: 14.7303 ± 0.0002 Å
• c: 20.8409 ± 0.0003 Å
• α: 90°
• β: 95.92 ± 0.001°
• γ: 90°
• Cell volume: 2865.3 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No