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Information card for entry 1573854
Preview
| Coordinates | 1573854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C97 H146 B2 Ca2 N4 |
|---|---|
| Calculated formula | C97 H146 B2 Ca2 N4 |
| Title of publication | Tuning the Selectivity of P4 Reduction at Alkaline-Earth Metal Centres |
| Authors of publication | Thum, Stefan; Townrow, Oliver; Langer, Jens; Harder, Sjoerd |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 12.7375 ± 0.0002 Å |
| b | 16.5295 ± 0.0003 Å |
| c | 21.8122 ± 0.0003 Å |
| α | 106.025 ± 0.002° |
| β | 90.612 ± 0.001° |
| γ | 98.438 ± 0.002° |
| Cell volume | 4359.87 ± 0.13 Å3 |
| Cell temperature | 99.97 ± 0.16 K |
| Ambient diffraction temperature | 99.97 ± 0.16 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297604 (current) | 2025-02-06 | cif/ Adding structures of 1573851, 1573852, 1573853, 1573854, 1573855 via cif-deposit CGI script. |
1573854.cif |
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Users of the data should acknowledge the original authors of the
structural data.