Information card for entry 4323853

Structure parameters

• Formula: C46 H60 Hf N4 O2
• Calculated formula: C46 H60 Hf N4 O2
• SMILES: [Hf]1234(OC([C@@H](N2C(C)(C)C)C=[N]1C(C)(C)C)(c1ccccc1)c1ccccc1)OC([C@@H](N4C(C)(C)C)C=[N]3C(C)(C)C)(c1ccccc1)c1ccccc1.[Hf]1234(OC([C@H](N2C(C)(C)C)C=[N]1C(C)(C)C)(c1ccccc1)c1ccccc1)OC([C@H](N4C(C)(C)C)C=[N]3C(C)(C)C)(c1ccccc1)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: 19.961 ± 0.004 Å
• b: 10.482 ± 0.002 Å
• c: 20.15 ± 0.004 Å
• α: 90°
• β: 91.3 ± 0.03°
• γ: 90°
• Cell volume: 4214.9 ± 1.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.2314
• Weighted residual factors for significantly intense reflections: 0.0977
• Goodness-of-fit parameter for all reflections: 1.23
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No