Information card for entry 4125294

Structure parameters

• Formula: C45 H36 N4 O9
• Calculated formula: C45 H36 N4 O9
• SMILES: O=C1N2[C@H]3[C@H](N4C(=O)c5cc(c6ccc7C(=O)N([C@H]8[C@H](N9C(=O)c%10cc(c%11ccc1c(c%11)C2=O)ccc%10C9=O)CCCC8)C(=O)c7c6)ccc5C4=O)CCCC3.OC
• Title of publication: Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles.
• Authors of publication: Samanta, Avik; Liu, Zhichang; Nalluri, Siva Krishna Mohan; Zhang, Yu; Schatz, George C.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14469 - 14480
• a: 32.045 ± 0.004 Å
• b: 8.258 ± 0.0009 Å
• c: 14.0706 ± 0.0015 Å
• α: 90°
• β: 97.5 ± 0.003°
• γ: 90°
• Cell volume: 3691.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No