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Information card for entry 2020017
Preview
| Coordinates | 2020017.cif |
|---|---|
| Structure factors | 2020017.hkl |
| Original IUCr paper | HTML |
| Chemical name | [1,1'''-Bis(pyrimidin-2-yl)-4,4':2',2'':4'',4'''-quaterpyridine-1,1'''-diium-κ^2^<i>N</i>^1'^,<i>N</i>^1''^]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III) tris(hexafluoridophosphate) acetonitrile trisolvate |
|---|---|
| Formula | C56 H45 F18 Ir N13 P3 |
| Calculated formula | C56 H45 F18 Ir N13 P3 |
| SMILES | c12cc(cc[n]2[Ir]23(c4c(c5cccc[n]25)cccc4)(c2c(c4cccc[n]34)cccc2)[n]2c1cc(cc2)c1cc[n+](cc1)c1ncccn1)c1cc[n+](cc1)c1ncccn1.CC#N.CC#N.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Crystal structure of [1,1′′′-bis(pyrimidin-2-yl)-4,4′:2′,2′′:4′′,4′′′-quaterpyridine-1,1′′′-diium-κ2N1′,N1′′]bis[2-(pyridin-2-yl)phenyl-κ2N,C1]iridium(III) tris(hexafluoridophosphate) acetonitrile trisolvate |
| Authors of publication | Coe, Benjamin J.; Peers, Martyn K.; Raftery, James; Scrutton, Nigel S. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 879 |
| a | 22.2647 ± 0.0016 Å |
| b | 14.6139 ± 0.0011 Å |
| c | 18.6288 ± 0.0014 Å |
| α | 90° |
| β | 102.447 ± 0.001° |
| γ | 90° |
| Cell volume | 5918.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020017.cif 2020017.hkl |
| 139968 | 2015-07-04 | cif/ hkl/ Adding structures of 2020017 via cif-deposit CGI script. |
2020017.cif 2020017.hkl |
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Users of the data should acknowledge the original authors of the
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