Information card for entry 4068749

Structure parameters

• Formula: C56 H70 N6 O2 Zr
• Calculated formula: C56 H70 N6 O2 Zr
• SMILES: [Zr]12(OC(=[N]1c1c(c(ccc1)C)c1c(N(C)C)cccc1C)c1c(cc(cc1C)C)C)(OC(=[N]2c1c(c(ccc1)C)c1c(N(C)C)cccc1C)c1c(cc(cc1C)C)C)(N(C)C)N(C)C
• Title of publication: Synthesis of Group 4 Metal Amides with New Chiral Biaryldiamine-Based Ligands and Their Use as Catalysts for Asymmetric Hydroamination/Cyclization
• Authors of publication: Zi, Guofu; Liu, Xue; Xiang, Li; Song, Haibin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1127
• a: 9.6839 ± 0.0016 Å
• b: 28.265 ± 0.004 Å
• c: 9.8979 ± 0.0017 Å
• α: 90°
• β: 107.223 ± 0.008°
• γ: 90°
• Cell volume: 2587.7 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No