Information card for entry 4114151

Structure parameters

• Chemical name: Tripotassium [bis-{2,4-bis-((1'-methyl-1'-phenyl)methyl) -6-(N,N-bis-(carboxymethyl)-aminomethyl)phenolato} -bis-(ν-carbonato)potassium(I)diiron(III)] 6(water) 2(ethanol) solvate
• Formula: C64 H84 Fe2 K4 N2 O24
• Calculated formula: C64 H60 Fe2 K4 N2 O24
• Title of publication: Cation-π Binding of an Alkali Metal Ion by Pendant α,α-Dimethylbenzyl Groups within a Dinuclear Iron(III) Structural Unit
• Authors of publication: Wolfgang Schmitt; Christopher E. Anson; Jonathan P. Hill; Annie K. Powell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11142 - 11143
• a: 10.0026 ± 0.0006 Å
• b: 16.3913 ± 0.0012 Å
• c: 21.9296 ± 0.0016 Å
• α: 78.662 ± 0.009°
• β: 76.825 ± 0.008°
• γ: 76.132 ± 0.008°
• Cell volume: 3360.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1623
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No