Information card for entry 7130207

Structure parameters

• Formula: C104 H98 N8 O12
• Calculated formula: C104 H98 N8 O12
• Title of publication: Tuning the conformational flexibility of quinoxaline cavitands for complexation at the gas-solid interface
• Authors of publication: Dalcanale, Enrico; Rozzi, Andrea; Pedrini, Alessandro; Pinalli, Roberta; Massera, Chiara; Elmi, Ivan; Zampolli, Stefano
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.945 ± 0.003 Å
• b: 17.044 ± 0.004 Å
• c: 19.7 ± 0.005 Å
• α: 76.945 ± 0.008°
• β: 71.585 ± 0.007°
• γ: 85.672 ± 0.008°
• Cell volume: 4327.6 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No