Information card for entry 4517355

Structure parameters

• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: [O-]C(=O)C([NH3+])Cc1c2ccccc2[nH]c1
• 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: 18.8828 ± 0.0003 Å
• b: 5.7569 ± 0.0001 Å
• c: 9.3054 ± 0.0001 Å
• α: 90°
• β: 101.737 ± 0.002°
• γ: 90°
• Cell volume: 990.41 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No