Information card for entry 1545535

Structure parameters

• Formula: C103 H97 N16 O38.5
• Calculated formula: C99.25 H57.5 N16 O33.75
• SMILES: OC(=O)Cc1c2cccc(NC(=O)c3nc4c(NC(=O)c5nc6c(NC(=O)c7nc8c(NC(=O)c9nc%10c(NC(=O)COCCOCCOC)cccc%10c(c9)CC(=O)O)cccc8c(CC(=O)O)c7)cccc6c(C(=O)O)c5)cccc4c(CC(=O)O)c3)c2nc(C(=O)Nc2cccc3c2nc(C(=O)Nc2cccc4c2nc(C(=O)Nc2cccc5c2nc(C(=O)O)cc5CC(=O)O)cc4CC(=O)O)cc3CC(=O)O)c1.O.O.O.O.O.O.O.O.O.O
• 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: 28.255 ± 0.004 Å
• b: 51.842 ± 0.007 Å
• c: 30.331 ± 0.004 Å
• α: 90°
• β: 110.957 ± 0.002°
• γ: 90°
• Cell volume: 41490 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2844
• Residual factor for significantly intense reflections: 0.1773
• Weighted residual factors for significantly intense reflections: 0.4532
• Weighted residual factors for all reflections included in the refinement: 0.5229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.688
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No