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Information card for entry 7028818
Preview
| Coordinates | 7028818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 F6 N5 O3 P Re |
|---|---|
| Calculated formula | C16 H19 F6 N5 O3 P Re |
| SMILES | [Re]1([N]#CC)(C#[O])(C#[O])(C#[O])=C2N(C=CN2CCCN2C=1N(C=C2)C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis and characterisation of chelated cationic ReI(CO)3bis(NHC)(WCA) complexes. |
| Authors of publication | Hock, Sebastian J.; Schaper, Lars-Arne; Pöthig, Alexander; Drees, Markus; Herdtweck, Eberhardt; Hiltner, Oliver; Herrmann, Wolfgang A.; Kühn, Fritz E |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 5 |
| Pages of publication | 2259 - 2271 |
| a | 11.6963 ± 0.0004 Å |
| b | 12.6367 ± 0.0004 Å |
| c | 15.3154 ± 0.0005 Å |
| α | 98.234 ± 0.002° |
| β | 98.282 ± 0.002° |
| γ | 90.816 ± 0.002° |
| Cell volume | 2215.55 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0243 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0464 |
| Weighted residual factors for all reflections included in the refinement | 0.0481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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 |
|---|---|---|---|
| 179994 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/88. |
7028818.cif |
| 105436 | 2014-03-12 | cif/ Adding structures of 7028817, 7028818, 7028819, 7028820, 7028821, 7028822 via cif-deposit CGI script. |
7028818.cif |
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Users of the data should acknowledge the original authors of the
structural data.