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Information card for entry 4084530
Preview
| Coordinates | 4084530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H53 B F4 I N2 O P3 Pd |
|---|---|
| Calculated formula | C56 H53 B F4 I N2 O P3 Pd |
| SMILES | [B](F)(F)(F)[F-].c1n(c(c([n+]1C)[Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C.CC(=O)C |
| Title of publication | Synthesis of Imidazole-Based Functionalized Mesoionic Carbene Complexes of Palladium: Comparison of Donor Properties and Catalytic Activity toward Suzuki‒Miyaura Coupling |
| Authors of publication | Karthik, Vedhagiri; Gupta, Vivek; Anantharaman, Ganapathi |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 21 |
| Pages of publication | 6218 |
| a | 12.3171 ± 0.0018 Å |
| b | 32.772 ± 0.005 Å |
| c | 13.49 ± 0.002 Å |
| α | 90° |
| β | 106.438 ± 0.002° |
| γ | 90° |
| Cell volume | 5222.8 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4084530.cif |
| 127181 | 2014-11-12 | cif/ Updating files of 4084527, 4084528, 4084529, 4084530, 4084531, 4084532 Original log message: Adding full bibliography for 4084527--4084532.cif. |
4084530.cif |
| 125545 | 2014-10-18 | cif/ Adding structures of 4084527, 4084528, 4084529, 4084530, 4084531, 4084532 via cif-deposit CGI script. |
4084530.cif |
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Users of the data should acknowledge the original authors of the
structural data.