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Information card for entry 1564002
Preview
| Coordinates | 1564002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Chlorido[1,2-dimethyl-3-oxo-κO-pyridine-4(1H)-selonato- κSe](η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III) |
|---|---|
| Formula | C47 H56 Cl4 Ir2 N2 O2 Se2 |
| Calculated formula | C47 H56 Cl4 Ir2 N2 O2 Se2 |
| SMILES | [Ir]123456([Se]([Ir]789%10%11([Se]1=c1C=CN(C(C)=C1O7)Cc1ccccc1)[c]1([c]%10([c]9([c]8(C)[c]%111C)C)C)C)=C1C(O2)=C(N(C=C1)Cc1ccccc1)C)[c]1([c]6([c]3([c]5([c]41C)C)C)C)C.[Cl-].[Cl-].ClCCl |
| Title of publication | First insights into the novel class of organometallic compounds bearing a bidentate selenopyridone coordination motif: Synthesis, characterization, stability and biological investigations |
| Authors of publication | Harringer, Sophia; Matzinger, Manuel; Gajic, Natalie; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K. |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2020 |
| Journal volume | 513 |
| Pages of publication | 119919 |
| a | 14.9231 ± 0.0004 Å |
| b | 16.3404 ± 0.0004 Å |
| c | 23.6648 ± 0.0008 Å |
| α | 90° |
| β | 101.619 ± 0.0014° |
| γ | 90° |
| Cell volume | 5652.4 ± 0.3 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 7 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.0569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276143 (current) | 2022-06-22 | cif/1 Fixing Z values and formulae |
1564002.cif |
| 267332 | 2021-07-07 | cif/ Adding structures of 1564002 via cif-deposit CGI script. |
1564002.cif |
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