Information card for entry 4322528

Structure parameters

• Formula: C28 H40 N4 O2 Zr
• Calculated formula: C28 H40 N4 O2 Zr
• SMILES: [Zr]12(OC(=CC(=[N]1c1ccc(cc1)C)C)C)(OC(=CC(=[N]2c1ccc(cc1)C)C)C)(N(C)C)N(C)C
• Title of publication: Five- and Six-Coordinate Group 4 Compounds Stabilized by β-Ketiminate and Diketiminate Ligands: Syntheses and Comparisons between Solid-State and Solution Structures
• Authors of publication: Lena Kakaliou; Scanlon; Baixin Qian; Sung W. Baek; Milton R. Smith; Douglas H. Motry
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5964 - 5977
• a: 18.272 ± 0.004 Å
• b: 9.102 ± 0.002 Å
• c: 17.2 ± 0.003 Å
• α: 90°
• β: 98.15 ± 0.03°
• γ: 90°
• Cell volume: 2831.7 ± 1 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: 0.15
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.1958
• Weighted residual factors for significantly intense reflections: 0.1613
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No