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Information card for entry 7030048
Preview
| Coordinates | 7030048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 Cl3 N4 O Rh S |
|---|---|
| Calculated formula | C9 H12 Cl3 N4 O Rh S |
| SMILES | c1ccn2c3nccc[n]3[Rh](Cl)(Cl)(Cl)([n]12)[S](C)(C)=O |
| Title of publication | Crystal structures and DFT calculations of new chlorido-dimethylsulfoxide-M(III) (M = Ir, Ru, Rh) complexes with the N-pyrazolyl pyrimidine donor ligand: kinetic vs. thermodynamic isomers. |
| Authors of publication | Cánaves, María M; Cabra, María I; Bauzá, Antonio; Cañellas, Pablo; Sánchez, Kika; Orvay, Francisca; García-Raso, Angel; Fiol, Juan J.; Terrón, Angel; Barceló-Oliver, Miquel; Ballester, Pablo; Mata, Ignasi; Molins, Elies; Hussain, Firasat; Frontera, Antonio |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 17 |
| Pages of publication | 6353 - 6364 |
| a | 17.8313 ± 0.0016 Å |
| b | 7.6272 ± 0.0007 Å |
| c | 10.681 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1452.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180006 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/00. |
7030048.cif |
| 111163 | 2014-04-20 | cif/ Adding structures of 7030041, 7030042, 7030043, 7030044, 7030045, 7030046, 7030047, 7030048 via cif-deposit CGI script. |
7030048.cif |
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Users of the data should acknowledge the original authors of the
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