Information card for entry 7108954

Structure parameters

• Formula: C52 H56 N8 O10
• Calculated formula: C52 H56 N8 O10
• SMILES: C1(=O)CN(C(=O)CN(C(=O)CN(c2ccccc2)C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN1c1ccccc1)c1ccccc1)CC#C)CCOC)c1ccccc1)CC#C)CCOC
• Title of publication: Peptoid nanotubes: an oligomer macrocycle that reversibly sequesters water via single-crystal-to-single-crystal transformations
• Authors of publication: Sidonie B. L. Vollrath; Chunhua Hu; Stefan Brase; Kent Kirshenbaum
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2317
• a: 26.328 ± 0.002 Å
• b: 8.8744 ± 0.0007 Å
• c: 22.0441 ± 0.0017 Å
• α: 90°
• β: 106.884 ± 0.001°
• γ: 90°
• Cell volume: 4928.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No