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Information card for entry 4517691
Preview
| Coordinates | 4517691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C88 H78 B F24 Ir P2 |
|---|---|
| Calculated formula | C88 H78 B F24 Ir P2 |
| Title of publication | Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether Cleavage |
| Authors of publication | Fast, Caleb D.; Jones, Caleb A. H.; Schley, Nathan D. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 6450 - 6456 |
| a | 12.9847 ± 0.0002 Å |
| b | 16.3076 ± 0.0003 Å |
| c | 19.9591 ± 0.0003 Å |
| α | 95.5387 ± 0.0014° |
| β | 104.592 ± 0.0014° |
| γ | 92.1533 ± 0.0014° |
| Cell volume | 4062.5 ± 0.12 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0606 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517691.cif |
| 257047 | 2020-10-04 | cif/ Updating files of 4517689, 4517690, 4517691, 4517692, 4517693, 4517694, 4517695, 4517696, 4517697, 4517698, 4517699, 4517700, 4517701, 4517702 Original log message: Adding full bibliography for 4517689--4517702.cif. |
4517691.cif |
| 252353 | 2020-05-27 | cif/ Adding structures of 4517689, 4517690, 4517691, 4517692, 4517693, 4517694, 4517695, 4517696, 4517697, 4517698, 4517699, 4517700, 4517701, 4517702 via cif-deposit CGI script. |
4517691.cif |
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Users of the data should acknowledge the original authors of the
structural data.