Information card for entry 1575069

Structure parameters

• Formula: C372.2 H412.8 B12.75 Cl1.55 F51 Fe8 N72 O38.2
• Calculated formula: C349.2 H320.8 B12.15 Cl1.55 F48.6 Fe8 N72 O15.2
• Title of publication: An investigation into catalysed xanthene-based dye oxidation by a family of coordination cages.
• Authors of publication: Williams, James R.; Ward, Michael D.
• Journal of publication: Nanoscale
• Year of publication: 2025
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 17285 - 17293
• a: 32.9811 ± 0.0002 Å
• b: 30.0048 ± 0.0002 Å
• c: 39.7967 ± 0.0003 Å
• α: 90°
• β: 96.454 ± 0.001°
• γ: 90°
• Cell volume: 39132.9 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No