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Information card for entry 7208228
Preview
| Coordinates | 7208228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | coumarin-3-carboxylic acid+pyridine-2,6-diamine |
|---|---|
| Formula | C15 H13 N3 O4 |
| Calculated formula | C15 H13 N3 O4 |
| SMILES | c1ccc2c(cc(c(=O)o2)C(=O)[O-])c1.c1cc(N)[nH+]c(c1)N |
| Title of publication | Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals |
| Authors of publication | Yan, Dongpeng; Delori, Amit; Lloyd, Gareth O.; Patel, Bhavnita; Friščić, Tomislav; Day, Graeme M.; Bučar, Dejan-Krešimir; Jones, William; Lu, Jun; Wei, Min; Evans, David G.; Duan, Xue |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 5121 |
| a | 13.8797 ± 0.0002 Å |
| b | 12.9776 ± 0.0005 Å |
| c | 7.3847 ± 0.0006 Å |
| α | 90° |
| β | 90.383 ± 0.002° |
| γ | 90° |
| Cell volume | 1330.14 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208228.cif |
| 180413 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208228.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208228.cif |
| 64226 | 2012-08-11 | cif/ Adding structures of 7208225, 7208226, 7208227, 7208228 via cif-deposit CGI script. |
7208228.cif |
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