Information card for entry 1557829

Structure parameters

• Formula: C86 H88 N14 O4
• Calculated formula: C86 H88 N14 O4
• Title of publication: Molecular recognition of pyrazine N,N′-dioxide using aryl extended calix[4]pyrroles
• Authors of publication: Guo, Chenxing; Wang, Hu; Lynch, Vincent M.; Ji, Xiaofan; Page, Zachariah A.; Sessler, Jonathan L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5650 - 5657
• a: 16.711 ± 0.0007 Å
• b: 12.6971 ± 0.0005 Å
• c: 18.2586 ± 0.0007 Å
• α: 90°
• β: 99.327 ± 0.004°
• γ: 90°
• Cell volume: 3822.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No