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Information card for entry 2019219
Preview
| Coordinates | 2019219.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one–pyridine-4-carboxamide (1/2) |
|---|---|
| Formula | C27 H22 N4 O7 |
| Calculated formula | C27 H22 N4 O7 |
| SMILES | NC(=O)c1ccncc1.NC(=O)c1ccncc1.Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O |
| Title of publication | A 1:2 cocrystal of genistein with isonicotinamide: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1267 - 1272 |
| a | 8.233 ± 0.003 Å |
| b | 11.872 ± 0.004 Å |
| c | 13.773 ± 0.004 Å |
| α | 109.61 ± 0.03° |
| β | 95.34 ± 0.03° |
| γ | 109.75 ± 0.03° |
| Cell volume | 1160.7 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019219.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019219.cif |
| 91123 | 2013-12-09 | cif/ Adding structures of 2019219 via cif-deposit CGI script. |
2019219.cif |
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Users of the data should acknowledge the original authors of the
structural data.