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Information card for entry 1573244
Preview
| Coordinates | 1573244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H38 P2 Ru |
|---|---|
| Calculated formula | C34 H38 P2 Ru |
| SMILES | [Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C[C]2(=[CH2]3)C)C[C]4(=[CH2]5)C |
| Title of publication | Catalyst speciation and deactivation in the ruthenium-mediated transformation of ethynyl-β-ionol to α,β-unsaturated esters for vitamin A synthesis |
| Authors of publication | Saib, Asad; Goy, Roman; Medlock, Jonathan; Wüstenberg, Bettina; Kociok-Köhn, Gabriele; Lyall, Catherine L.; Lowe, John P.; Hintermair, Ulrich |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2025 |
| Journal volume | 15 |
| Journal issue | 2 |
| Pages of publication | 355 - 375 |
| a | 20.4141 ± 0.0003 Å |
| b | 13.33648 ± 0.00014 Å |
| c | 22.581 ± 0.0003 Å |
| α | 90° |
| β | 104.798 ± 0.0012° |
| γ | 90° |
| Cell volume | 5943.81 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.9 ± 0.6 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0473 |
| Weighted residual factors for all reflections included in the refinement | 0.0502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297980 (current) | 2025-03-04 | cif/ Updating files of 1573241, 1573242, 1573243, 1573244, 1573245, 1573246, 1573247, 1573248, 1573249 Original log message: Adding full bibliography for 1573241--1573249.cif. |
1573244.cif |
| 296048 | 2024-11-22 | cif/ Adding structures of 1573241, 1573242, 1573243, 1573244, 1573245, 1573246, 1573247, 1573248, 1573249 via cif-deposit CGI script. |
1573244.cif |
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Users of the data should acknowledge the original authors of the
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