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Information card for entry 2021780
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| Coordinates | 2021780.cif |
|---|---|
| Structure factors | 2021780.hkl |
| Original IUCr paper | HTML |
| Chemical name | {Bis[(2-diphenylphosphanyl)phenyl] ether-κ^2^<i>P</i>,<i>P</i>'}(η^4^-norbornadiene)rhodium(I) tetrafluoridoborate |
|---|---|
| Formula | C43 H36 B F4 O P2 Rh |
| Calculated formula | C43 H36 B F4 O P2 Rh |
| SMILES | [Rh]1234([P](c5ccccc5Oc5ccccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.[B](F)(F)(F)[F-] |
| Title of publication | Two precatalysts for application in propargylic CH activation |
| Authors of publication | Möller, Saskia; Drexler, Hans-Joachim; Heller, Detlef |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| a | 21.8106 ± 0.0003 Å |
| b | 18.0754 ± 0.0002 Å |
| c | 18.1455 ± 0.0002 Å |
| α | 90° |
| β | 100.742 ± 0.001° |
| γ | 90° |
| Cell volume | 7028.24 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218906 (current) | 2019-09-28 | cif/ hkl/ Adding structures of 2021780, 2021781, 2021782 via cif-deposit CGI script. |
2021780.cif 2021780.hkl |
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Users of the data should acknowledge the original authors of the
structural data.