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Information card for entry 2021531
Preview
| Coordinates | 2021531.cif |
|---|---|
| Structure factors | 2021531.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3-Hydroxyflavone |
|---|---|
| Chemical name | 2-Phenylchromen-4-one |
| Formula | C15 H10 O3 |
| Calculated formula | C15 H10 O3 |
| SMILES | C1(=O)C(=C(c2ccccc2)Oc2ccccc12)O |
| Title of publication | Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy |
| Authors of publication | Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 378 - 387 |
| a | 5.3502 ± 0.0006 Å |
| b | 11.3531 ± 0.0014 Å |
| c | 18.063 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1097.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021531.cif 2021531.hkl |
| 214915 | 2019-05-03 | cif/ Updating files of 2021529, 2021530, 2021531 Original log message: Adding full bibliography for 2021529--2021531.cif. |
2021531.cif 2021531.hkl |
| 213998 | 2019-03-06 | cif/ hkl/ Adding structures of 2021529, 2021530, 2021531 via cif-deposit CGI script. |
2021531.cif 2021531.hkl |
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Users of the data should acknowledge the original authors of the
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