Information card for entry 7245453

Structure parameters

• Formula: C236 H236 Mg8 N14 O50 S8
• Calculated formula: C224 H208 Mg8 N10 O46 S8
• Title of publication: Controlling phase in low-nuclearity calixarene-capped porous coordination cages with ligand functionalization
• Authors of publication: Dworzak, Michael R.; Rowland, Casey A.; Yap, Glenn P. A.; Bloch, Eric D.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 13.631 ± 0.0008 Å
• b: 19.4305 ± 0.0011 Å
• c: 22.666 ± 0.0014 Å
• α: 80.495 ± 0.003°
• β: 88.866 ± 0.003°
• γ: 76.732 ± 0.003°
• Cell volume: 5761.8 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.2602
• Weighted residual factors for all reflections included in the refinement: 0.2641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No