Information card for entry 4322532

Structure parameters

• Formula: C33 H53 Cl N4 Zr
• Calculated formula: C33 H53 Cl N4 Zr
• SMILES: [Zr]1(Cl)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)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: 12.3106 ± 0.0001 Å
• b: 16.8085 ± 0.0003 Å
• c: 17.556 ± 0.0003 Å
• α: 87.003 ± 0.001°
• β: 76.07°
• γ: 77.997 ± 0.001°
• Cell volume: 3448.8 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.1314
• Weighted residual factors for significantly intense reflections: 0.1138
• Goodness-of-fit parameter for all reflections: 0.836
• Goodness-of-fit parameter for significantly intense reflections: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No