Information card for entry 7130167

Structure parameters

• Formula: C61 H78 N2 O10
• Calculated formula: C61 H78 N2 O10
• SMILES: O(c1c2cc(OCC)c(Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc(c(OCC)c3)C2)c1)CC.[N](CCCC[N]#[C])#[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: 13.2049 ± 0.0004 Å
• b: 20.9781 ± 0.0005 Å
• c: 21.1995 ± 0.0006 Å
• α: 102.061 ± 0.002°
• β: 90.23 ± 0.003°
• γ: 92.195 ± 0.002°
• Cell volume: 5738.3 ± 0.3 ų
• Cell temperature: 152 ± 3 K
• Ambient diffraction temperature: 152 ± 3 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: 0.1333
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.3212
• Weighted residual factors for all reflections included in the refinement: 0.3433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No