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Information card for entry 1551925
Preview
| Coordinates | 1551925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 N O3 W |
|---|---|
| Calculated formula | C15 H13 N O3 W |
| SMILES | [WH]1234(C#[O])([cH]5[cH]1[cH]2[cH]3[c]45Cc1nc(C)ccc1)(C#[O])C#[O] |
| Title of publication | Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions |
| Authors of publication | Tianfei Liu; Meiyuan Guo; Andreas Orthaber; Reiner Lomoth; Marcus Lundberg; Sascha Ott; Leif Hammarstrom |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 881 - 887 |
| a | 11.8215 ± 0.0005 Å |
| b | 6.2202 ± 0.0002 Å |
| c | 19.1297 ± 0.0008 Å |
| α | 90° |
| β | 92.475 ± 0.002° |
| γ | 90° |
| Cell volume | 1405.33 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216654 (current) | 2019-07-01 | cif/ Adding structures of 1551925 via cif-deposit CGI script. |
1551925.cif |
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Users of the data should acknowledge the original authors of the
structural data.