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Information card for entry 1516552
Preview
| Coordinates | 1516552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Ir(PCy3)2(H)2(AB)][BArCl4] |
|---|---|
| Formula | C69.8 H92.54 B2 Cl8 F3.27 Ir N P2 |
| Calculated formula | C69.804 H92.536 B2 Cl8 F3.268 Ir N P2 |
| SMILES | Fc1c(F)cccc1.Fc1c(F)cccc1.Clc1cc(Cl)cc(c1)[B-](c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[IrH2]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[H][BH]([NH3])[H]1 |
| Title of publication | Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation |
| Authors of publication | Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 2546 |
| a | 13.2199 ± 0.0001 Å |
| b | 34.9437 ± 0.0002 Å |
| c | 18.4595 ± 0.0001 Å |
| α | 90° |
| β | 105.914 ± 0.0002° |
| γ | 90° |
| Cell volume | 8200.57 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections | 0.1389 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0845 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516552.cif |
| 116029 | 2014-06-06 | cif/ Adding structures of 1516552, 1516553, 1516554 via cif-deposit CGI script. |
1516552.cif |
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Users of the data should acknowledge the original authors of the
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