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Information card for entry 7210215
Preview
| Coordinates | 7210215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4-Diamino-6-phenyl-1,3,5-triazine+Isophthalic Acid |
|---|---|
| Formula | C17 H15 N5 O4 |
| Calculated formula | C17 H15 N5 O4 |
| SMILES | C(=O)(c1cc(ccc1)C(=O)O)O.c1(nc(c2ccccc2)nc(N)n1)N |
| Title of publication | Influence of molecular shape on the design and synthesis of supramolecular assemblies |
| Authors of publication | Delori, Amit; Suresh, Eringathodi; Pedireddi, V. R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 4811 |
| a | 8.504 ± 0.006 Å |
| b | 10.199 ± 0.007 Å |
| c | 10.258 ± 0.007 Å |
| α | 108.53 ± 0.01° |
| β | 91.79 ± 0.01° |
| γ | 92.96 ± 0.01° |
| Cell volume | 841.4 ± 1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.1127 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| 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. |
7210215.cif |
| 180433 | 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 7/21/02. |
7210215.cif |
| 87063 | 2013-07-13 | cif/ Adding structures of 7210213, 7210214, 7210215, 7210216, 7210217, 7210218 via cif-deposit CGI script. |
7210215.cif |
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Users of the data should acknowledge the original authors of the
structural data.