Information card for entry 2021433

Structure parameters

• Chemical name: 2,8,14,20-Tetrahexyl-4,24:6,10:12,16:18,22-<i>O</i>,<i>O</i>'-tetrakis[2,3-dihydro-[1,4]dioxino[2,3-<i>g</i>]quinoxalin-7,8-diyl]resorcin[4]arene benzene monosolvate
• Formula: C98 H94 N8 O16
• Calculated formula: C98 H94 N8 O16
• Title of publication: A new, deep quinoxaline-based cavitand receptor for the complexation of benzene
• Authors of publication: Pinalli, Roberta; Trzciński, Jakub W.; Dalcanale, Enrico; Massera, Chiara
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 103
• a: 19.173 ± 0.001 Å
• b: 20.756 ± 0.001 Å
• c: 21.771 ± 0.002 Å
• α: 90°
• β: 110.718 ± 0.002°
• γ: 90°
• Cell volume: 8103.6 ± 0.9 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes