Information card for entry 4082804

Structure parameters

• Formula: C48 H64 N8 Zr
• Calculated formula: C48 H64 N8 Zr
• SMILES: [Zr]123456(N7CCCC7=[N]1c1cc(cc(c1)C)C)(N(C(=NN(c1ccccc1)c1ccccc1)N2C(C)C)C(C)C)([n]1ccc(N(C)C)cc1)[c]1([c]5([c]6([c]3([c]41C)C)C)C)C
• Title of publication: Zirconium and Hafnium Hydrazinediido Half-Sandwich Complexes: Synthesis and Reactivity
• Authors of publication: Schweizer, Peter D.; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1726
• a: 10.88743 ± 0.00008 Å
• b: 13.16505 ± 0.00012 Å
• c: 16.92306 ± 0.00014 Å
• α: 80.1134 ± 0.0007°
• β: 74.5705 ± 0.0007°
• γ: 67.8028 ± 0.0008°
• Cell volume: 2158.03 ± 0.03 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No