Information card for entry 4333421

Structure parameters

• Formula: C30 H54 Cl N9 O13 Zn2
• Calculated formula: C30 H54 Cl N9 O13 Zn2
• SMILES: C1c2[n](cccc2)[Zn]2345[N]=1O[Zn]16(O[N]2=Cc2cccc[n]42)(O[N]3=Cc2cccc[n]52)[N]2(CC[N]6(CC[N]1(CC2)C)C)C.CO.[O-]Cl(=O)(=O)=O.O.CO.CO.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: 11.982 ± 0.0004 Å
• b: 11.982 ± 0.0004 Å
• c: 47.0659 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5851.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No