Information card for entry 4309674

Structure parameters

• Formula: C56 H58 Fe N6
• Calculated formula: C56 H58 Fe N6
• Title of publication: Molecular and Electronic Structure of Five-Coordinate Complexes of Iron(II/III) Containingo-Diiminobenzosemiquinonate(1-) π Radical Ligands
• Authors of publication: Krzysztof Chłopek; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7087 - 7098
• a: 10.0549 ± 0.0004 Å
• b: 13.2152 ± 0.0008 Å
• c: 18.2622 ± 0.001 Å
• α: 90.92 ± 0.01°
• β: 104.33 ± 0.01°
• γ: 100.85 ± 0.01°
• Cell volume: 2304.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No