Information card for entry 1545533

Structure parameters

• Formula: C56.5 H55.25 N8 O17.25
• Calculated formula: C56 H53.25 N8 O16.25
• SMILES: O(CCCO)c1c2c(c(N(=O)=O)ccc2)nc(c1)C(=O)Nc1cccc2c1nc(cc2OCC(C)CO)C(=O)Nc1cccc2c1nc(cc2OCC(CO)C)C(=O)Nc1cccc2c1nc(cc2OCC(CO)CO)C(=O)OC
• Title of publication: Optimizing side chains for crystal growth from water: a case study of aromatic amide foldamers
• Authors of publication: Hu, Xiaobo; Dawson, Simon J.; Mandal, Pradeep K.; de Hatten, Xavier; Baptiste, Benoit; Huc, Ivan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3741
• a: 7.472 ± 0.0015 Å
• b: 20.571 ± 0.004 Å
• c: 24.604 ± 0.005 Å
• α: 69.4 ± 0.03°
• β: 84.5 ± 0.03°
• γ: 85.66 ± 0.03°
• Cell volume: 3520.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.3808
• Weighted residual factors for all reflections included in the refinement: 0.4082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.643
• Diffraction radiation wavelength: 0.77492 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No