Information card for entry 7710287

Structure parameters

• Formula: C84 H109 Br6 Fe8 N14 O28.5
• Calculated formula: C84 H108 Br6 Fe8 N14 O28.5
• Title of publication: An [FeIII8] molecular oxyhydroxide
• Authors of publication: Brechin, Euan K.; Cutler, Daniel J.; Coletta, Marco; Singh, Mukesh; Tsanai, Angelos B.; McCormick McPherson, Laura J.; Coles, Simon; Schnack, Jürgen
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 24.5496 ± 0.0009 Å
• b: 27.217 ± 0.001 Å
• c: 16.4374 ± 0.0007 Å
• α: 90°
• β: 108.242 ± 0.004°
• γ: 90°
• Cell volume: 10430.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No