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Information card for entry 7211140
Preview
| Coordinates | 7211140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 N2 O7 |
|---|---|
| Calculated formula | C21 H16 N2 O7 |
| SMILES | o1c(c(O)c(=O)c2ccc(O)cc12)c1cc(O)c(O)cc1.O=C(N)c1ccncc1 |
| Title of publication | Cocrystals of fisetin, luteolin and genistein with pyridinecarboxamide coformers: crystal structures, analysis of intermolecular interactions, spectral and thermal characterization |
| Authors of publication | Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 38 |
| Pages of publication | 7696 |
| a | 8.747 ± 0.003 Å |
| b | 10.231 ± 0.003 Å |
| c | 10.915 ± 0.003 Å |
| α | 110.96 ± 0.03° |
| β | 98.49 ± 0.03° |
| γ | 98 ± 0.03° |
| Cell volume | 882.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
7211140.cif |
| 180442 | 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 7/21/11. |
7211140.cif |
| 90213 | 2013-11-17 | cif/ Adding structures of 7211139, 7211140, 7211141, 7211142, 7211143, 7211144, 7211145, 7211146, 7211147 via cif-deposit CGI script. |
7211140.cif |
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Users of the data should acknowledge the original authors of the
structural data.