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Information card for entry 1516242
Preview
| Coordinates | 1516242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H32 B2 Cl4 Er N13 O3 |
|---|---|
| Calculated formula | C34 H32 B2 Cl4 Er N13 O3 |
| SMILES | [Er]1234567([n]8n([BH2]n9[n]2c(cc9)c2[n]3cccc2)ccc8c2[n]1cccc2)([n]1n([BH2]n2[n]5c(cc2)c2[n]6cccc2)ccc1c1[n]4cccc1)ON(=[O]7)=O.C(Cl)Cl.ClCCl |
| Title of publication | Photophysical properties of Pr(III) and Er(III) complexes of poly(pyrazolyl)borates. |
| Authors of publication | Davies, Graham M.; Adams, Harry; Pope, Simon J. A.; Faulkner, Stephen; Ward, Michael D. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2005 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 829 - 834 |
| a | 10.8892 ± 0.0016 Å |
| b | 20.125 ± 0.003 Å |
| c | 18.381 ± 0.003 Å |
| α | 90° |
| β | 105.919 ± 0.002° |
| γ | 90° |
| Cell volume | 3873.6 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516242.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516242.cif |
| 114365 | 2014-05-23 | cif/ Adding structures of 1516241, 1516242 via cif-deposit CGI script. |
1516242.cif |
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Users of the data should acknowledge the original authors of the
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