Information card for entry 1557830

Structure parameters

• Formula: C78 H92 N14 O6
• Calculated formula: C78 H92 N14 O6
• SMILES: c12[C@](c3[nH]c(C(c4[nH]c([C@](c5ccc([nH]5)C(c(cc1)[nH]2)(C)C)(C)c1ccncc1)cc4)(C)C)cc3)(C)c1ccncc1.n1(=O)ccn(=O)cc1.CO.O.c12[C@](c3[nH]c(C(c4[nH]c([C@](c5ccc(C(c([nH]2)cc1)(C)C)[nH]5)(C)c1ccncc1)cc4)(C)C)cc3)(C)c1ccncc1.CO.O
• 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: 12.761 ± 0.003 Å
• b: 17.133 ± 0.003 Å
• c: 31.684 ± 0.005 Å
• α: 90°
• β: 93.976 ± 0.01°
• γ: 90°
• Cell volume: 6911 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No