Information card for entry 7013361

Structure parameters

• Formula: C98.75 H137.5 Cl5.5 Fe2 N4 O5
• Calculated formula: C98.5 H137 Cl5.5 Fe2 N4 O5
• Title of publication: The molecular and electronic structure of [FeIII2(t-buLISQ)4(μ-O)]—a dinuclear ferric complex containing four, O,N-coordinated o-iminobenzosemiquinonate(1−)π radical anions
• Authors of publication: Soumen Mukherjee; Thomas Weyhermüller; Karl Wieghardt; Phalguni Chaudhuri
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 3483 - 3485
• a: 11.9826 ± 0.0006 Å
• b: 15.9612 ± 0.0009 Å
• c: 27.5321 ± 0.0015 Å
• α: 84.48 ± 0.01°
• β: 82.47 ± 0.01°
• γ: 77.64 ± 0.01°
• Cell volume: 5086.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No