Information card for entry 7130170

Structure parameters

• Formula: C63 H75 Cl3 I N O10
• Calculated formula: C63 H75 Cl3 I N O10
• Title of publication: Neutral Isocyanide-Templated Assembly of Pillar[5]arene [2] and [3]Pseudorotaxanes
• Authors of publication: Khamphaijun, Korawit; Namnouad, Phitawat; Docker, Andrew; Ruengsuk, Araya; Tantirungrotechai, Jonggol; Díaz-Torres, Raúl; Harding, David J.; Bunchuay, Thanthapatra
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.6081 ± 0.0001 Å
• b: 21.5262 ± 0.0001 Å
• c: 27.6794 ± 0.0003 Å
• α: 90°
• β: 120.036 ± 0.001°
• γ: 90°
• Cell volume: 5987.67 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0494
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No