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Information card for entry 2021473
Preview
| Coordinates | 2021473.cif |
|---|---|
| Structure factors | 2021473.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>-Dichlorido(2-ethoxy-6-{(<i>E</i>)-[(2-oxidophenyl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(η^5^-pentamethylcyclopentadienyl)tantalum(V) |
|---|---|
| Formula | C25 H28 Cl2 N O3 Ta |
| Calculated formula | C25 H28 Cl2 N O3 Ta |
| SMILES | [Ta]123456(Cl)(Cl)(Oc7c(OCC)cccc7C=[N]2c2c(O1)cccc2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C |
| Title of publication | A half-sandwich TaV dichlorido complex containing an O,N,O′-tridentate Schiff base ligand: synthesis, crystal structure and in vitro cytotoxicity |
| Authors of publication | Trávníček, Zdeněk; Štarha, Pavel; Čajan, Michal; Dvořák, Zdeněk |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 8.33 ± 0.002 Å |
| b | 11.557 ± 0.003 Å |
| c | 12.426 ± 0.003 Å |
| α | 84.484 ± 0.017° |
| β | 86.07 ± 0.011° |
| γ | 86.04 ± 0.011° |
| Cell volume | 1185.6 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0197 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.0419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213604 (current) | 2019-02-12 | cif/ hkl/ Adding structures of 2021473 via cif-deposit CGI script. |
2021473.cif 2021473.hkl |
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