Information card for entry 4112565

Structure parameters

• Formula: C35 H48 N2 O Zr
• Calculated formula: C35 H48 N2 O Zr
• SMILES: [Zr]123456(OC(c7ccccc7)(c7ccccc7)CC(=C)C6)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Nucleophilic Character of a Charge Neutral, High Oxidation State d0 Zirconium Trimethylenemethane Complex
• Authors of publication: Denis A. Kissounko; Lawrence R. Sita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5946 - 5947
• a: 18.1831 ± 0.0006 Å
• b: 10.3071 ± 0.0004 Å
• c: 18.4641 ± 0.0006 Å
• α: 90°
• β: 113.812 ± 0.001°
• γ: 90°
• Cell volume: 3165.88 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No