Information card for entry 4318586

Structure parameters

• Formula: C24 H47.6 Fe N5 O8.3 S4
• Calculated formula: C24 H47 Fe N5 O8.3 S4
• Title of publication: Octahedral (cis-Cyclam)iron(III) Complexes with O,N-Coordinatedo-Iminosemiquinonate(1-) π Radicals and o-Imidophenolate(2-) Anions
• Authors of publication: Hyungphil Chun; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5091 - 5099
• a: 11.2677 ± 0.0008 Å
• b: 12.7849 ± 0.001 Å
• c: 24.173 ± 0.002 Å
• α: 90°
• β: 100.37 ± 0.01°
• γ: 90°
• Cell volume: 3425.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.0881
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No