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Information card for entry 1568384
Preview
| Coordinates | 1568384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C114 H226 Cr4 O28 Si7 |
|---|---|
| Calculated formula | C114 H226 Cr4 O28 Si7 |
| Title of publication | Assigning 1H chemical shifts in paramagnetic mono- and bimetallic surface sites using DFT: a case study on the Union Carbide polymerization catalyst |
| Authors of publication | Nobile, Anna Giorgia; Trummer, David; Berkson, Zachariah J.; Wörle, Michael; Copéret, Christophe; Payard, Pierre-Adrien |
| Journal of publication | Chemical Science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 2361 - 2368 |
| a | 18.0228 ± 0.0008 Å |
| b | 18.6557 ± 0.0011 Å |
| c | 24.1397 ± 0.001 Å |
| α | 81.335 ± 0.004° |
| β | 80.527 ± 0.004° |
| γ | 62.02 ± 0.005° |
| Cell volume | 7044.8 ± 0.7 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1753 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.1533 |
| Weighted residual factors for all reflections included in the refinement | 0.1928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281393 (current) | 2023-03-04 | cif/ Updating files of 1568384 Original log message: Adding full bibliography for 1568384.cif. |
1568384.cif |
| 280772 | 2023-02-03 | cif/ Adding structures of 1568384 via cif-deposit CGI script. |
1568384.cif |
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Users of the data should acknowledge the original authors of the
structural data.