Information card for entry 1554766

Structure parameters

• Formula: C60 H78 Cl2 N4 O16
• Calculated formula: C60 H78 Cl2 N4 O16
• SMILES: c1cccc[n+]1CCC[C@@H]1c2cc([C@@H](c3c(O)cc(c(c3)[C@H](CCC[n+]3ccccc3)c3cc([C@H](CCC[n+]4ccccc4)c4cc1c(O)cc4O)c(O)cc3O)O)CCC[n+]1ccccc1)c(O)cc2O.[Cl-].[Cl-].O.O.O.O.O.O.O.O
• Title of publication: Binding properties and supramolecular polymerization of a water-soluble resorcin[4]arene
• Authors of publication: Jordan, Jacobs H.; Wishard, Anthony; Mague, Joel T.; Gibb, Bruce C.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1236
• a: 15.267 ± 0.009 Å
• b: 19.087 ± 0.01 Å
• c: 24.39 ± 0.015 Å
• α: 87.94 ± 0.03°
• β: 83.839 ± 0.018°
• γ: 73.08 ± 0.02°
• Cell volume: 6760 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1896
• Residual factor for significantly intense reflections: 0.1646
• Weighted residual factors for significantly intense reflections: 0.4164
• Weighted residual factors for all reflections included in the refinement: 0.4366
• Goodness-of-fit parameter for all reflections included in the refinement: 2.916
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No