Information card for entry 4333420

Structure parameters

• Formula: C27 H38 Cl N9 Ni O8 Zn
• Calculated formula: C27 H38 Cl N9 Ni O8 Zn
• SMILES: [Zn]1234([N]5(CC[N]1(CC[N]2(CC5)C)C)C)O[N]1[Ni]25([n]6c(C=1)cccc6)([N](O3)=Cc1cccc[n]21)[N](O4)=Cc1cccc[n]51.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Tridentate Facial Ligation of Tris(pyridine-2-aldoximato)nickel(II) and Tris(imidazole-2-aldoximato)nickel(II) To Generate NiIIFeIIINiII, MnIIINiII, NiIINiII, and ZnIINiIIand the Electrooxidized MnIVNiII, NiIINiIII, and ZnIINiIIISpecies: A Magnetostructural, Electrochemical, and EPR Spectroscopic Study
• Authors of publication: Chaudhuri, Phalguni; Weyhermüller, Thomas; Wagner, Rita; Khanra, Sumit; Biswas, Biplab; Bothe, Eberhard; Bill, Eckhard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 9003 - 9016
• a: 9.3049 ± 0.0003 Å
• b: 16.6595 ± 0.0006 Å
• c: 11.3975 ± 0.0004 Å
• α: 90°
• β: 112.472 ± 0.005°
• γ: 90°
• Cell volume: 1632.63 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No