Information card for entry 4331844

Structure parameters

• Formula: C106 H106 Cl2 Fe6 N4 Na2 O36
• Calculated formula: C106 H106 Cl2 Fe6 N4 Na2 O46
• SMILES: [Fe]12345[O]6[Fe]78(OC(=[O]1)c1ccccc1)([O]=C(O[Fe]6([O]=C(O2)c1ccccc1)([O]=C(O3)c1ccccc1)(OC(=[O]7)c1ccccc1)[OH2])c1ccccc1)[O]1[Na]23([O]4C(=[O]2)c2[n]5cccc2)([O](=C1c1[n]8cccc1)[Na]124([O]5[Fe]678([O]9[Fe]%10%11(OC(=[O]6)c6ccccc6)([O]=C(O[Fe]9([O]=C(O7)c6ccccc6)(OC(=[O]8)c6ccccc6)([O]=C(O%10)c6ccccc6)[OH2])c6ccccc6)[O]2C(=[O]34)c2[n]%11cccc2)[n]2c(C5=[O]1)cccc2)([OH]CC)[OH]CC)([OH]CC)[OH]CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(C)O.C(C)O
• Title of publication: An Octanuclear Complex Containing the {Fe3O}7+Metal Core: Structural, Magnetic, Mössbauer, and Electron Paramagnetic Resonance Studies#
• Authors of publication: Boudalis, Athanassios K.; Sanakis, Yiannis; Dahan, Françoise; Hendrich, Michael; Tuchagues, Jean-Pierre
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 443 - 453
• a: 11.4457 ± 0.0011 Å
• b: 14.7935 ± 0.0014 Å
• c: 18.0086 ± 0.0016 Å
• α: 88.843 ± 0.013°
• β: 75.571 ± 0.011°
• γ: 87.569 ± 0.013°
• Cell volume: 2950.3 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No