Information card for entry 1557828

Structure parameters

• Formula: C82 H88 N14 O12
• Calculated formula: C82 H88 N14 O12
• SMILES: c12C(c3[nH]c([C@](c4[nH]c(C(c5[nH]c([C@](c(cc1)[nH]2)(C)c1ccc(N(=O)=O)cc1)cc5)(C)C)cc4)(C)c1ccc(N(=O)=O)cc1)cc3)(C)C.n1(=O)ccn(=O)cc1.OC.c12C(c3[nH]c([C@](c4[nH]c(C(c5ccc([C@](c([nH]2)cc1)(C)c1ccc(N(=O)=O)cc1)[nH]5)(C)C)cc4)(C)c1ccc(N(=O)=O)cc1)cc3)(C)C.OC
• 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: 10.5727 ± 0.0005 Å
• b: 12.998 ± 0.0005 Å
• c: 15.4783 ± 0.0008 Å
• α: 104.398 ± 0.002°
• β: 102.401 ± 0.002°
• γ: 109.792 ± 0.002°
• Cell volume: 1831.32 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No