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Information card for entry 2021195
Preview
| Coordinates | 2021195.cif |
|---|---|
| Structure factors | 2021195.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-Tricarbonylchlorido[1-(4-fluorocinnamoyl)-3-(pyridin-2-yl-κ<i>N</i>)pyrazole-κ<i>N</i>^2^]rhenium(I) |
|---|---|
| Formula | C20 H12 Cl F N3 O4 Re |
| Calculated formula | C20 H12 Cl F N3 O4 Re |
| SMILES | [Re]1(C#[O])(Cl)([n]2ccccc2c2[n]1n(cc2)C(=O)/C=C/c1ccc(F)cc1)(C#[O])C#[O] |
| Title of publication | Supramolecular structures of rhenium(I) complexes mediated by ligand planarity <i>via</i> the interplay of substituents |
| Authors of publication | Mark-Lee, Wun Fui; Chong, Yan Yi; Kassim, Mohammad B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| a | 7.2479 ± 0.0005 Å |
| b | 8.1177 ± 0.0005 Å |
| c | 16.9716 ± 0.0012 Å |
| α | 81.374 ± 0.003° |
| β | 86.946 ± 0.004° |
| γ | 81.339 ± 0.003° |
| Cell volume | 975.51 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209414 (current) | 2018-08-07 | cif/ hkl/ Adding structures of 2021195, 2021196 via cif-deposit CGI script. |
2021195.cif 2021195.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.