Information card for entry 1545534

Structure parameters

• Formula: C172 H112 Ca2 N32 O111 S8
• Calculated formula: C172 H112 Ca2 N32 O111 S8
• 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: 34.1155 ± 0.0011 Å
• b: 45.9981 ± 0.0011 Å
• c: 33.3135 ± 0.0014 Å
• α: 90°
• β: 109.407 ± 0.004°
• γ: 90°
• Cell volume: 49307 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2003
• Residual factor for significantly intense reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.3635
• Weighted residual factors for all reflections included in the refinement: 0.4119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.48
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No