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Information card for entry 2021530
Preview
| Coordinates | 2021530.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-Aquatricarbonyl(4-oxo-2-phenylchromen-3-olato-\ κ^2^<i>O</i>,<i>O</i>')rhenium(I)‒3-hydroxyflavone (1/1) |
|---|---|
| Formula | C33 H21 O10 Re |
| Calculated formula | C33 H21 O10 Re |
| SMILES | C(#[O])[Re]1(C#[O])(C#[O])([O]=C2c3c(OC(=C2O1)c1ccccc1)cccc3)[OH2].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 | 10.5209 ± 0.0015 Å |
| b | 11.9365 ± 0.0017 Å |
| c | 12.4455 ± 0.0017 Å |
| α | 108.277 ± 0.007° |
| β | 102.745 ± 0.007° |
| γ | 104.252 ± 0.007° |
| Cell volume | 1361 ± 0.4 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214915 (current) | 2019-05-03 | cif/ Updating files of 2021529, 2021530, 2021531 Original log message: Adding full bibliography for 2021529--2021531.cif. |
2021530.cif |
| 213998 | 2019-03-06 | cif/ hkl/ Adding structures of 2021529, 2021530, 2021531 via cif-deposit CGI script. |
2021530.cif |
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