Information card for entry 4337470

Structure parameters

• Formula: C55 H78 B3 F12 Fe2 N14 O7
• Calculated formula: C55 H78 B3 F12 Fe2 N14 O7
• 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: 12.8212 ± 0.0004 Å
• b: 17.5282 ± 0.0006 Å
• c: 17.7027 ± 0.0006 Å
• α: 73.288 ± 0.001°
• β: 76.65 ± 0.001°
• γ: 79.532 ± 0.001°
• Cell volume: 3678.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2554
• Weighted residual factors for all reflections included in the refinement: 0.2771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No