Information card for entry 4323854

Structure parameters

• Formula: C36 H56 N4 O2 Zr
• Calculated formula: C36 H56 N4 O2 Zr
• SMILES: [Zr]1234(O[C@]([C@H](N2C(C)(C)C)C=[N]1C(C)(C)C)(C)c1ccccc1)O[C@]([C@H](N4C(C)(C)C)C=[N]3C(C)(C)C)(C)c1ccccc1.[Zr]1234(O[C@@]([C@@H](N2C(C)(C)C)C=[N]1C(C)(C)C)(C)c1ccccc1)O[C@@]([C@@H](N4C(C)(C)C)C=[N]3C(C)(C)C)(C)c1ccccc1
• Title of publication: Reaction of Ketones with 1,4-Diaza-1,3-diene Zirconium and Hafnium Complexes: First Example of a 1,3-Dipolar Cycloaddition Reaction of 1,4-Diaza-1,3-diene Complexes of Early Transition Metals
• Authors of publication: Joachim Scholz; Helmar Görls
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 4378 - 4382
• a: 10.395 ± 0.002 Å
• b: 10.865 ± 0.002 Å
• c: 16.842 ± 0.003 Å
• α: 93.8 ± 0.03°
• β: 99.84 ± 0.03°
• γ: 106.12 ± 0.03°
• Cell volume: 1787.4 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.1015
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No