Information card for entry 7130169

Structure parameters

• Formula: C67 H90 N2 O10
• Calculated formula: C67 H90 N2 O10
• SMILES: O(c1c2cc(OCC)c(c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC.[N](#[C])CCCCCCCCCC[N]#[C]
• 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: 13.2313 ± 0.0001 Å
• b: 22.6354 ± 0.0002 Å
• c: 20.6987 ± 0.0002 Å
• α: 90°
• β: 100.551 ± 0.001°
• γ: 90°
• Cell volume: 6094.36 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No