Information card for entry 1572151

Structure parameters

• Formula: C58 H68 I3 N6 Na O9
• Calculated formula: C58 H68 I3 N6 Na O9
• Title of publication: Selective sodium halide over potassium halide binding and extraction by a heteroditopic halogen bonding [2]catenane.
• Authors of publication: Tay, Hui Min; Docker, Andrew; Hua, Carol; Beer, Paul D.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 13074 - 13081
• a: 21.3809 ± 0.0004 Å
• b: 11.8823 ± 0.0002 Å
• c: 26.6796 ± 0.0005 Å
• α: 90°
• β: 100.995 ± 0.002°
• γ: 90°
• Cell volume: 6653.6 ± 0.2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No