Information card for entry 4121382

Structure parameters

• Formula: C77 H77 Cl2 F9 Fe3 N6 O23 S3 Sc
• Calculated formula: C77 H77 Cl2 F9 Fe3 N6 O23 S3 Sc
• Title of publication: Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals
• Authors of publication: David E. Herbert; Davide Lionetti; Jonathan Rittle; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19075 - 19078
• a: 14.5972 ± 0.0018 Å
• b: 25.161 ± 0.003 Å
• c: 23.47 ± 0.003 Å
• α: 90°
• β: 102.693 ± 0.007°
• γ: 90°
• Cell volume: 8409.4 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.1636
• Residual factor for significantly intense reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.3287
• Weighted residual factors for all reflections included in the refinement: 0.3558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes