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Information card for entry 2108191
Preview
| Coordinates | 2108191.cif |
|---|---|
| Structure factors | 2108191.hkl |
| Original paper (by DOI) | HTML |
| Common name | 'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate' |
|---|---|
| Chemical name | 'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate' |
| Formula | C8 H25 Cl4 Ir N O2.5 S2 |
| Calculated formula | C8 H25 Cl4 Ir N O2.5 S2 |
| SMILES | C[S](C)(=O)[Ir](Cl)(Cl)([S](C)(C)=O)(Cl)Cl.C(CCC)[NH3+].O |
| Title of publication | Conformational and structural diversity of iridium dimethyl sulfoxide complexes |
| Authors of publication | Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 1032 - 1042 |
| a | 19.821 ± 0.0004 Å |
| b | 10.083 ± 0.0002 Å |
| c | 19.572 ± 0.0005 Å |
| α | 90° |
| β | 108.657 ± 0.002° |
| γ | 90° |
| Cell volume | 3706.01 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205694 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2108189, 2108190, 2108191, 2108192 via cif-deposit CGI script. |
2108191.cif 2108191.hkl |
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Users of the data should acknowledge the original authors of the
structural data.