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Information card for entry 4515606
Preview
| Coordinates | 4515606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | VAL1 |
|---|---|
| Formula | C22 H37 Ir N P |
| Calculated formula | C22 H37 Ir N P |
| SMILES | c1cccc2C[P](C(C)(C)C)(C(C)(C)C)[IrH]345([CH]6=[CH]3C4CCC5CC6)[n]12 |
| Title of publication | Iridium Catalysts for Acceptorless Dehydrogenation of Alcohols to Carboxylic Acids: Scope and Mechanism. |
| Authors of publication | Cherepakhin, Valeriy; Williams, Travis J. |
| Journal of publication | ACS catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 3754 - 3763 |
| a | 10.5276 ± 0.0013 Å |
| b | 10.7464 ± 0.0014 Å |
| c | 18.567 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2100.6 ± 0.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0145 |
| Residual factor for significantly intense reflections | 0.0143 |
| Weighted residual factors for significantly intense reflections | 0.0354 |
| Weighted residual factors for all reflections included in the refinement | 0.0354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225750 (current) | 2019-11-10 | cif/ Adding structures of 4515606 via cif-deposit CGI script. |
4515606.cif |
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Users of the data should acknowledge the original authors of the
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