Information card for entry 1575070

Structure parameters

• Formula: C406.5 H427.5 B10.82 F43.28 N75 Ni8 O40.5 S3
• Calculated formula: C376.5 H307.5 B7.82 F31.28 N75 Ni8 O10.5 S3
• 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: 21.4417 ± 0.0002 Å
• b: 22.1353 ± 0.0002 Å
• c: 24.3064 ± 0.0003 Å
• α: 78.562 ± 0.001°
• β: 72.319 ± 0.001°
• γ: 88.964 ± 0.001°
• Cell volume: 10762.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.298
• Weighted residual factors for all reflections included in the refinement: 0.3252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No