Information card for entry 4102201

Structure parameters

• Common name: (Et4N)[Ni(PyN2dien(Me3))OH]
• Formula: C36 H53 N7 Ni O3
• Calculated formula: C36 H33 N7 Ni O3
• Title of publication: Reactions of the Terminal NiII-OH Group in Substitution and Electrophilic Reactions with Carbon Dioxide and Other Substrates: Structural Definition of Binding Modes in an Intramolecular NiII...FeII Bridged Site
• Authors of publication: Deguang Huang; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4693 - 4701
• a: 25.599 ± 0.007 Å
• b: 14.354 ± 0.004 Å
• c: 9.927 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3647.7 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No