Information card for entry 4118240

Structure parameters

• Chemical name: 4054-s12
• Formula: C88 H79 Cl3 N16 O13
• Calculated formula: C88 H79 Cl3 N16 O13
• SMILES: Clc1ccc([C@@H]2NC(=O)[C@@H]3N(C(=O)c4ccc(/C=N/NC(=O)[C@@H](NC(=O)[C@H]5N(C(=O)c6ccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]7N(C(=O)c8ccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]9N(C(=O)c%10ccc(/C=N/NC2=O)cc%10)CCC9)c2ccc(Cl)cc2)cc8)CCC7)c2ccc(Cl)cc2)cc6)C[C@H](O)C5)c2c5ccccc5ccc2)cc4)CCC3)cc1
• Title of publication: Self-Assembled Multi-Component Catenanes: Structural Insights into an Adaptable Class of Molecular Receptors and [2]-Catenanes
• Authors of publication: Mee-Kyung Chung; Peter S. White; Stephen J. Lee; Marcey L. Waters; Michel R. Gagné
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11415 - 11429
• a: 22.4604 ± 0.0006 Å
• b: 25.1013 ± 0.0006 Å
• c: 35.8922 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20235.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No