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Information card for entry 1545688
Preview
| Coordinates | 1545688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C95 H112 B2 Cl6 F8 Ir2 N10 S2 |
|---|---|
| Calculated formula | C95 H112 B2 Cl6 F8 Ir2 N10 S2 |
| Title of publication | A Well-Defined NHC-Ir(III) Catalyst for the Silylation of Aromatic C‒H Bonds: Substrate Survey and Mechanistic Insights |
| Authors of publication | Perez, laura Rubio; Iglesias, Manuel; Munarriz, Julen; Polo, Victor; Passarelli, Vincenzo; Pérez-Torrente, Jesús J. J.; Oro, Luis A. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 21.1207 ± 0.0014 Å |
| b | 11.2623 ± 0.0008 Å |
| c | 22.7007 ± 0.0015 Å |
| α | 90° |
| β | 114.329 ± 0.001° |
| γ | 90° |
| Cell volume | 4920.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195222 (current) | 2017-04-06 | cif/ Adding structures of 1545688, 1545689, 1545690 via cif-deposit CGI script. |
1545688.cif |
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Users of the data should acknowledge the original authors of the
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