Information card for entry 2023150

Structure parameters

• Chemical name: 2,8,14,20-Tetrahexyl-6,10:12,16:18,22:24,4-O,O'-tetrakis(quinoxaline-2,3-diyl)calix[4]resorcinarene–benzonitrile (1/2)
• Formula: C98 H90 N10 O8
• Calculated formula: C98 H90 N10 O8
• Title of publication: Structural characterization of the supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile
• Authors of publication: Pinalli, Roberta; Massera, Chiara
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 671 - 676
• a: 18.6922 ± 0.0005 Å
• b: 18.7278 ± 0.0005 Å
• c: 24.4009 ± 0.0006 Å
• α: 89.992 ± 0.002°
• β: 70.083 ± 0.001°
• γ: 85.978 ± 0.002°
• Cell volume: 8008.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No