Information card for entry 4127620

Structure parameters

• Formula: C58 H69 F6 N7 O10
• Calculated formula: C58 H69 F6 N7 O10
• SMILES: FC(F)(F)C(=O)[O-].O=C(N(Cc1ccccc1)[C@H](C(=O)N([C@H](C(=O)N(Cc1ccccc1)[C@H](C(=O)N(Cc1ccccc1)[C@H](C(=O)N1CC[NH2+]CC1)C)C)C)Cc1ccccc1)C)[C@@H]([NH2+]Cc1ccccc1)C.[O-]C(=O)C(F)(F)F.O
• Title of publication: A Peptoid with Extended Shape in Water.
• Authors of publication: Morimoto, Jumpei; Fukuda, Yasuhiro; Kuroda, Daisuke; Watanabe, Takumu; Yoshida, Fumihiko; Asada, Mizue; Nakamura, Toshikazu; Senoo, Akinobu; Nagatoishi, Satoru; Tsumoto, Kouhei; Sando, Shinsuke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14612 - 14623
• a: 15.2506 ± 0.0017 Å
• b: 12.5209 ± 0.001 Å
• c: 16.3061 ± 0.0014 Å
• α: 90°
• β: 105.075 ± 0.01°
• γ: 90°
• Cell volume: 3006.5 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2153
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No