Information card for entry 4517356

Structure parameters

• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: O=C([O-])[C@H]([NH3+])Cc1ccccc1
• Title of publication: Self-Assembly of Aromatic Amino Acid Enantiomers into Supramolecular Materials of High Rigidity.
• Authors of publication: Bera, Santu; Xue, Bin; Rehak, Pavel; Jacoby, Guy; Ji, Wei; Shimon, Linda J. W.; Beck, Roy; Král, Petr; Cao, Yi; Gazit, Ehud
• Journal of publication: ACS nano
• Year of publication: 2020
• a: 8.7941 ± 0.0002 Å
• b: 6.0013 ± 0.0001 Å
• c: 31.0223 ± 0.0007 Å
• α: 90°
• β: 97.019 ± 0.002°
• γ: 90°
• Cell volume: 1624.96 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2655
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No