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Information card for entry 1546830
Preview
| Coordinates | 1546830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C150 H122 B2 F48 Ir N3 O8 P2 |
|---|---|
| Calculated formula | C150 H122 B2 F48 Ir N3 O8 P2 |
| SMILES | [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1cc(cc2)C[NH2+]Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12 |
| Title of publication | Rotaxane synthesis exploiting the M( <scp>i</scp> )/M( <scp>iii</scp> ) redox couple |
| Authors of publication | Emerson-King, Jack; Knighton, Richard C.; Gyton, Matthew R.; Chaplin, Adrian B. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 35 |
| Pages of publication | 11645 - 11655 |
| a | 16.6021 ± 0.0004 Å |
| b | 18.6428 ± 0.0004 Å |
| c | 28.5944 ± 0.0004 Å |
| α | 75.55 ± 0.0015° |
| β | 84.8989 ± 0.0015° |
| γ | 65.815 ± 0.002° |
| Cell volume | 7817.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282777 (current) | 2023-04-20 | cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M. |
1546830.cif |
| 199938 | 2017-08-25 | cif/ Adding structures of 1546825, 1546826, 1546827, 1546828, 1546829, 1546830, 1546831 via cif-deposit CGI script. |
1546830.cif |
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Users of the data should acknowledge the original authors of the
structural data.