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Information card for entry 7215103
Preview
| Coordinates | 7215103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N3 O6 |
|---|---|
| Calculated formula | C16 H21 N3 O6 |
| SMILES | O(C)C(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(N(=O)=O)cc1)(C)C |
| Title of publication | Self-assembly and nonlinear optical properties of a synthetic dipeptide |
| Authors of publication | Maity, Suman Kumar; Kumar, Ravi; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2012 |
| Journal volume | 22 |
| Journal issue | 41 |
| Pages of publication | 22198 |
| a | 9.1882 ± 0.0018 Å |
| b | 10.6127 ± 0.0017 Å |
| c | 10.872 ± 0.0017 Å |
| α | 97.965 ± 0.003° |
| β | 110.138 ± 0.003° |
| γ | 111.785 ± 0.003° |
| Cell volume | 880.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1028 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1954 |
| Weighted residual factors for all reflections included in the refinement | 0.2226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215103.cif |
| 180482 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/51. |
7215103.cif |
| 111078 | 2014-04-20 | cif/ Adding structures of 7215103, 7215104 via cif-deposit CGI script. |
7215103.cif |
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Users of the data should acknowledge the original authors of the
structural data.