Information card for entry 4322537

Structure parameters

• Formula: C38 H42 Cl2 N4 Zr
• Calculated formula: C38 H42 Cl2 N4 Zr
• SMILES: [Zr]12(Cl)(Cl)(N(C(=CC(=[N]1c1ccc(cc1)C)C)C)c1ccc(cc1)C)[N](=C(C)C=C(N2c1ccc(cc1)C)C)c1ccc(cc1)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: 9.179 ± 0.002 Å
• b: 22.868 ± 0.005 Å
• c: 16.813 ± 0.003 Å
• α: 90°
• β: 98.77 ± 0.03°
• γ: 90°
• Cell volume: 3487.9 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.0706
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No