Information card for entry 1557833

Structure parameters

• Formula: C53 H52 N6 O7
• Calculated formula: C53 H52 N6 O7
• SMILES: Oc1ccc([C@@]2(c3[nH]c([C@](c4[nH]c([C@](c5[nH]c([C@](c6[nH]c2cc6)(C)c2ccc(O)cc2)cc5)(C)c2ccc(O)cc2)cc4)(C)c2ccc(O)cc2)cc3)C)cc1.O=n1ccn(=O)cc1.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: 10.9587 ± 0.0002 Å
• b: 59.0761 ± 0.001 Å
• c: 22.009 ± 0.0004 Å
• α: 90°
• β: 101.952 ± 0.002°
• γ: 90°
• Cell volume: 13939.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.97741 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No