Information card for entry 4133638

Structure parameters

• Formula: C64 H54 Cl4 N18 O16
• Calculated formula: C64 H54 Cl4 N18 O16
• SMILES: c12nc(nc(n1)Oc1cc(Oc3nc(nc(n3)Cl)Oc3cc(O2)ccc3)cc(c1)C(=O)Oc1cc2c(cc(OC(=O)c3cc4cc(c3)Oc3nc(nc(n3)Oc3cc(Oc5nc(nc(n5)O4)Cl)ccc3)Cl)cc2)cc1)Cl.N(C)(C)C=O.N#CC.O=CN(C)C.N(C)(C)C=O.N(C)(C)C=O.N#CC
• Title of publication: Toward Anion-π Interactions Directed Self-Assembly with Predesigned Dual Macrocyclic Receptors and Dianions.
• Authors of publication: Tuo, De-Hui; Liu, Wei; Wang, Xue-Yuan; Wang, Xu-Dong; Ao, Yu-Fei; Wang, Qi-Qiang; Li, Zhi-Yan; Wang, De-Xian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 1118 - 1125
• a: 12.036 ± 0.005 Å
• b: 12.274 ± 0.006 Å
• c: 13.289 ± 0.005 Å
• α: 82.49 ± 0.03°
• β: 67.68 ± 0.03°
• γ: 67.96 ± 0.02°
• Cell volume: 1683.2 ± 1.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.3218
• Weighted residual factors for all reflections included in the refinement: 0.3341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No