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Information card for entry 1570989
Preview
| Coordinates | 1570989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | erbium(III)bis(tris-pyrazolylborato)(tropolonato) |
|---|---|
| Formula | C25 H25 B2 Er N12 O2 |
| Calculated formula | C25 H25 B2 Er N12 O2 |
| SMILES | [BH]12n3ccc[n]3[Er]345([n]6cccn16)([n]1cccn21)([O]=C1C=CC=CC=C1O5)[n]1cccn1[BH](n1ccc[n]31)n1ccc[n]41 |
| Title of publication | <i>Ab initio</i>-based determination of lanthanoid-radical exchange as visualised by inelastic neutron scattering. |
| Authors of publication | Dunstan, Maja A.; Giansiracusa, Marcus J.; Calvello, Simone; Sorace, Lorenzo; Krause-Heuer, Anwen M; Soncini, Alessandro; Mole, Richard A.; Boskovic, Colette |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 4466 - 4477 |
| a | 9.3261 ± 0.0001 Å |
| b | 9.3261 ± 0.0001 Å |
| c | 31.8683 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2771.78 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290871 (current) | 2024-04-05 | cif/ Updating files of 1570987, 1570988, 1570989, 1570990 Original log message: Adding full bibliography for 1570987--1570990.cif. |
1570989.cif |
| 289804 | 2024-02-14 | cif/ Adding structures of 1570987, 1570988, 1570989, 1570990 via cif-deposit CGI script. |
1570989.cif |
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Users of the data should acknowledge the original authors of the
structural data.