Information card for entry 7133774

Structure parameters

• Formula: C363 H434.5 Cu8 N20.5 O76.5
• Calculated formula: C264 H212 Cu8 N4 O56
• Title of publication: Topological control in paddlewheel metal-organic cages via ligand length variation
• Authors of publication: Tsoukatos, Steven; Maibam, Ashakiran; Babarao, Ravichandar; Bloch, Witold
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 28.7693 ± 0.0003 Å
• b: 53.899 ± 0.0008 Å
• c: 31.4036 ± 0.0003 Å
• α: 90°
• β: 97.109 ± 0.001°
• γ: 90°
• Cell volume: 48321.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1471
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.3386
• Weighted residual factors for all reflections included in the refinement: 0.3703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No