Information card for entry 4307134

Structure parameters

• Formula: C63 H126 Fe7 N3 O33
• Calculated formula: C63 H126 Fe7 N3 O33
• SMILES: C1C[O]2[Fe]3456[O]7[Fe]89%102[N]1(CC[O]8[Fe]12([O]5[Fe]85([N](CC[O]38)(CC[O]5[Fe]35([O]4[Fe]48([N](CC[O]64)(CC[O]8[Fe]7([O]=C(O9)C(C)(C)C)(OC(=[O]%10)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO)([O]=C(C(C)(C)C)O3)OC(=[O]5)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO)([O]=C(C(C)(C)C)O1)OC(=[O]2)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO
• Title of publication: Odd-Numbered FeIII Complexes: Synthesis, Molecular Structure, Reactivity, and Magnetic Properties
• Authors of publication: Ayuk M. Ako; Oliver Waldmann; Valeriu Mereacre; Frederik Klöwer; Ian J. Hewitt; Christopher E. Anson; Hans U. Güdel; Annie K. Powell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 756 - 766
• a: 15.5804 ± 0.0008 Å
• b: 15.5804 ± 0.0008 Å
• c: 20.8694 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4387.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No