Information card for entry 7130065

Structure parameters

• Common name: 5,11,17,23,29,35-hexa-t-butyl-37,39,41-trimethoxy-38,40,42-tris(2-(4-(3,5-bis(trifluoromethyl)phenyl)-5-iodo-1,2,3-triazolyl)ethoxy)calix(6)arenehydrate dichloromethane solvate
• Chemical name: 1,1',1''-(((15,35,55,75,95,115-hexa-tert-butyl-32,72,112-trimethoxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane-12,52,92-triyl)tris(oxy))tris(ethane-2,1-diyl))tris(4-(3,5-bis(trifluoromethyl)phenyl)-5-iodo-1H-1,2,3-triazole) hydrate dichloromethane solvate
• Formula: C105.72 H109.11 Cl1.44 F18 I3 N9 O6.45
• Calculated formula: C105.724 H109.115 Cl1.44 F18.0018 I3.0003 N9.0009 O6.4454
• Title of publication: Calix[6]arenes with halogen bond donor groups as selective and efficient anion transporters
• Authors of publication: Singh, Anurag; Torres-Huerta, Aaron; Vanderlinden, Tom; Renier, Nathan; Martínez-Crespo, Luis; Tumanov, Nikolay; Wouters, Johan; Bartik, Kristin; Jabin, Ivan; Valkenier, Hennie
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 23.157 ± 0.0003 Å
• b: 23.157 ± 0.0003 Å
• c: 68.8908 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 31993.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No