Information card for entry 4102202

Structure parameters

• Common name: [Ni(OH)FeCl(PyN2dien(Me3))]
• Formula: C28 H33 Cl Fe N6 Ni O3
• Calculated formula: C28 H33 Cl Fe N6 Ni O3
• SMILES: [Ni]123[OH][Fe]45(Cl)[N]6(Cc7cccc(N3C(=O)c3[n]2c(C(=O)N1c1cccc(C[N]5(CC[N]4(CC6)C)C)c1)ccc3)c7)C
• 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: 8.726 ± 0.004 Å
• b: 17.818 ± 0.007 Å
• c: 17.063 ± 0.007 Å
• α: 90°
• β: 100.087 ± 0.007°
• γ: 90°
• Cell volume: 2611.9 ± 1.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No