Information card for entry 4337464

Structure parameters

• Formula: C96 H122 B4 Cl6 F16 Fe4 N22 O5
• Calculated formula: C96 H122 B4 Cl6 F16 Fe4 N22 O5
• Title of publication: Versatile reactivity of a solvent-coordinated diiron(II) compound: synthesis and dioxygen reactivity of a mixed-valent Fe(II)Fe(III) species.
• Authors of publication: Majumdar, Amit; Apfel, Ulf-Peter; Jiang, Yunbo; Moënne-Loccoz, Pierre; Lippard, Stephen J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 167 - 181
• a: 19.6058 ± 0.0008 Å
• b: 21.5223 ± 0.0009 Å
• c: 17.6495 ± 0.0007 Å
• α: 90°
• β: 114.826 ± 0.001°
• γ: 90°
• Cell volume: 6759.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No