Information card for entry 4322534

Structure parameters

• Formula: C24 H28 Cl2 N2 O2 Zr
• Calculated formula: C24 H28 Cl2 N2 O2 Zr
• SMILES: CC1C=C(C)O[Zr]2([N]=1c1ccc(cc1)C)(Cl)([N](=C(C)C=C(C)O2)c1ccc(cc1)C)Cl
• 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: 8.616 ± 0.0001 Å
• b: 8.616 ± 0.0001 Å
• c: 28.5731 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1836.96 ± 0.03 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 131 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for all reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0446
• Goodness-of-fit parameter for all reflections: 1.168
• Goodness-of-fit parameter for significantly intense reflections: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No