Information card for entry 4331970

Structure parameters

• Formula: C100 H88 Fe6 N10 O28
• Calculated formula: C100 H70 Fe6 N10 O28
• SMILES: C1c2ccccc2O[Fe]2345[N]=1[O]1[Fe]67(OC(=[O]4)c4ccccc4)([O]=C(c4ccccc4)O[Fe]([O]=C(c4ccccc4)O2)([O]=C(c2ccccc2)O3)(OC(c2ccccc2)=[O]6)([O]=C(C)N)[O]57)[O]2[N]3=Cc4ccccc4O[Fe]4563[O]=C(c3ccccc3)O[Fe]37([O]=C(c8ccccc8)O4)([O]=C(c4ccccc4)O[Fe]12([O]=C(c1ccccc1)O5)([O]=C(c1ccccc1)O3)[O]67)[O]=C(C)N.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Hexanuclear Iron(III) Salicylaldoximato Complexes Presenting the [Fe6(μ3-O)2(μ2-OR)2]12+Core: Syntheses, Crystal Structures, and Spectroscopic and Magnetic Characterization
• Authors of publication: Raptopoulou, Catherine P.; Boudalis, Athanassios K.; Sanakis, Yiannis; Psycharis, Vassilis; Clemente-Juan, Juan Modesto; Fardis, Michael; Diamantopoulos, George; Papavassiliou, George
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2317 - 2326
• a: 13.21 ± 0.008 Å
• b: 13.87 ± 0.01 Å
• c: 17.04 ± 0.01 Å
• α: 105.79 ± 0.02°
• β: 96.72 ± 0.02°
• γ: 116.69 ± 0.02°
• Cell volume: 2578 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No