Information card for entry 7245451

Structure parameters

• Formula: C256 H276 N20 Ni8 O58 S8
• Calculated formula: C214 H178 N6 Ni8 O44 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: 23.513 ± 0.002 Å
• b: 22.1099 ± 0.0018 Å
• c: 24.667 ± 0.002 Å
• α: 90°
• β: 102.983 ± 0.004°
• γ: 90°
• Cell volume: 12495.8 ± 1.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.1862
• Residual factor for significantly intense reflections: 0.1711
• Weighted residual factors for significantly intense reflections: 0.399
• Weighted residual factors for all reflections included in the refinement: 0.4068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No