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Information card for entry 4517356
Preview
| Coordinates | 4517356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247223 (current) | 2020-01-25 | cif/ Adding structures of 4517356 via cif-deposit CGI script. |
4517356.cif |
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Users of the data should acknowledge the original authors of the
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