Information card for entry 1575067

Structure parameters

• Formula: C401 H398.2 B10.45 Br6.8 Cl0.15 F41.8 N72 Ni8 O40
• Calculated formula: C370 H273.2 B10.35 Br6.8 Cl0.15 F41.4 N72 Ni8 O8.5
• 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: 21.8986 ± 0.0004 Å
• b: 22.3981 ± 0.0004 Å
• c: 43.4906 ± 0.0008 Å
• α: 104.597 ± 0.002°
• β: 98.324 ± 0.002°
• γ: 94.218 ± 0.002°
• Cell volume: 20290.3 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1691
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No