Information card for entry 7130171

Structure parameters

• Formula: C122 H164 N2 O22
• Calculated formula: C122 H160 N2 O20
• 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: 13.0231 ± 0.0001 Å
• b: 14.5127 ± 0.0001 Å
• c: 15.2425 ± 0.0001 Å
• α: 89.096 ± 0.001°
• β: 86.187 ± 0.001°
• γ: 83.07 ± 0.001°
• Cell volume: 2853.37 ± 0.04 ų
• Cell temperature: 149.9 ± 0.2 K
• Ambient diffraction temperature: 149.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No