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Information card for entry 4003245
Preview
| Coordinates | 4003245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H24 N2 O3 |
|---|---|
| Calculated formula | C20 H24 N2 O3 |
| SMILES | O=C([O-])[C@@H](NC(=O)[C@@H]([NH3+])CCc1ccccc1)CCc1ccccc1 |
| Title of publication | Molecular Engineering of Self-Assembling Diphenylalanine Analogues Results in the Formation of Distinctive Microstructures |
| Authors of publication | Pellach, Michal; Mondal, Sudipta; Shimon, Linda J. W.; Adler-Abramovich, Lihi; Buzhansky, Ludmila; Gazit, Ehud |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 12 |
| Pages of publication | 4341 |
| a | 15.6387 ± 0.0007 Å |
| b | 11.6835 ± 0.0005 Å |
| c | 16.3316 ± 0.0011 Å |
| α | 90° |
| β | 117.909 ± 0.002° |
| γ | 90° |
| Cell volume | 2637 ± 0.2 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003245.cif |
| 231461 | 2019-11-22 | cif/ Adding structures of 4003245 via cif-deposit CGI script. |
4003245.cif |
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Users of the data should acknowledge the original authors of the
structural data.