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Information card for entry 2021915
Preview
| Coordinates | 2021915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N2 O3 |
|---|---|
| Calculated formula | C13 H14 N2 O3 |
| SMILES | [O-]C(=O)c1c(O)cccc1.[NH3+]c1c(N)cccc1 |
| Title of publication | Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids |
| Authors of publication | Mishra, Risha; Pallepogu, Raghavaiah |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 32 |
| a | 4.7832 ± 0.0007 Å |
| b | 11.6783 ± 0.0017 Å |
| c | 21.859 ± 0.003 Å |
| α | 90° |
| β | 93.999 ± 0.002° |
| γ | 90° |
| Cell volume | 1218.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021915.cif |
| 246118 | 2019-12-26 | cif/ Adding structures of 2021914, 2021915, 2021916, 2021917, 2021918 via cif-deposit CGI script. |
2021915.cif |
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Users of the data should acknowledge the original authors of the
structural data.