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Information card for entry 4079975
Preview
| Coordinates | 4079975.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Chlorido(η^6^-p-cymene)(tfpb-κ^2^O,O)ruthenium(II) |
|---|---|
| Chemical name | Chlorido(η^6^-p-isopropyltoluene)(4,4,4-trifluoro-1-phenyl-1,3-butanedionato-κ^2^O,O)ruthenium(II) |
| Formula | C20 H20 Cl F3 O2 Ru |
| Calculated formula | C20 H20 Cl F3 O2 Ru |
| SMILES | [Ru]123456(Cl)(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)[c]1([cH]3[cH]2[c]6([cH]5[cH]41)C)C(C)C |
| Title of publication | Novel Organoruthenium(II) β-Diketonates as Catalysts for Ortho Arylation via C‒H Activation |
| Authors of publication | Seršen, Sara; Kljun, Jakob; Požgan, Franc; Štefane, Bogdan; Turel, Iztok |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 2 |
| Pages of publication | 609 |
| a | 7.6107 ± 0.0002 Å |
| b | 10.8013 ± 0.0003 Å |
| c | 11.945 ± 0.0003 Å |
| α | 94.4899 ± 0.0016° |
| β | 92.0898 ± 0.0015° |
| γ | 103.319 ± 0.0016° |
| Cell volume | 951.09 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0336 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178688 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/99. |
4079975.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4079975.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079975.cif |
| 74116 | 2013-02-21 | cif/ Adding structures of 4079975, 4079976, 4079977, 4079978, 4079979 via cif-deposit CGI script. |
4079975.cif |
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Users of the data should acknowledge the original authors of the
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