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Information card for entry 7210213
Preview
| Coordinates | 7210213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4-Diamino-6-phenyl-1,3,5-triazine+1,3-Phenylenediacetic acid |
|---|---|
| Formula | C28 H28 N10 O4 |
| Calculated formula | C28 H28 N10 O4 |
| SMILES | c1(N)nc(nc(c2ccccc2)n1)N.O=C(O)Cc1cccc(c1)CC(=O)O.c1(N)nc(N)nc(c2ccccc2)n1 |
| 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 | 31.5 ± 0.007 Å |
| b | 12.412 ± 0.003 Å |
| c | 7.016 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2743.1 ± 1.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1617 |
| Weighted residual factors for all reflections included in the refinement | 0.1686 |
| 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 |
|---|---|---|---|
| 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. |
7210213.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. |
7210213.cif |
| 87063 | 2013-07-13 | cif/ Adding structures of 7210213, 7210214, 7210215, 7210216, 7210217, 7210218 via cif-deposit CGI script. |
7210213.cif |
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Users of the data should acknowledge the original authors of the
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