Information card for entry 4517737

Structure parameters

• Formula: C32 H31 F3 N2 O6
• Calculated formula: C32 H31 F3 N2 O6
• SMILES: FC(F)(F)C(=O)[O-].O=C(N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)[C@@H]([NH3+])C(c1ccccc1)c1ccccc1.O
• Title of publication: Diphenylalanine-Derivative Peptide Assemblies with Increased Aromaticity Exhibit Metal-like Rigidity and High Piezoelectricity.
• Authors of publication: Basavalingappa, Vasantha; Bera, Santu; Xue, Bin; O'Donnell, Joseph; Guerin, Sarah; Cazade, Pierre-Andre; Yuan, Hui; Haq, Ehtsham Ul; Silien, Christophe; Tao, Kai; Shimon, Linda J. W.; Tofail, Syed A. M.; Thompson, Damien; Kolusheva, Sofiya; Yang, Rusen; Cao, Yi; Gazit, Ehud
• Journal of publication: ACS nano
• Year of publication: 2020
• a: 11.8784 ± 0.0001 Å
• b: 9.4884 ± 0.0001 Å
• c: 13.0176 ± 0.0001 Å
• α: 90°
• β: 92.605 ± 0.001°
• γ: 90°
• Cell volume: 1465.66 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No