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Information card for entry 2239026
Preview
| Coordinates | 2239026.cif |
|---|---|
| Structure factors | 2239026.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5-Methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)bis[2-(4-methylpyridin-2-yl-κ<i>N</i>)-3,5-bis(trifluoromethyl)phenyl-κ<i>C</i>^1^]iridium(III) chloroform hemisolvate |
|---|---|
| Formula | C34.5 H21.5 Cl1.5 F12 Ir N4 O2 |
| Calculated formula | C34 H21 F12 Ir N4 O2 |
| SMILES | [Ir]123([n]4ccc(cc4c4c1cc(cc4C(F)(F)F)C(F)(F)F)C)([n]1ccc(cc1c1c2cc(cc1C(F)(F)F)C(F)(F)F)C)[n]1cc(ncc1C(=O)O3)C |
| Title of publication | (5-Methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)bis[2-(4-methylpyridin-2-yl-κ<i>N</i>)-3,5-bis(trifluoromethyl)phenyl-κ<i>C</i>^1^]iridium(III) chloroform hemisolvate |
| Authors of publication | Kim, Young-Inn; Song, Young-Kwang; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m34 |
| a | 11.0949 ± 0.0003 Å |
| b | 12.3669 ± 0.0004 Å |
| c | 14.2892 ± 0.0004 Å |
| α | 94.399 ± 0.003° |
| β | 110.888 ± 0.001° |
| γ | 102.695 ± 0.002° |
| Cell volume | 1760.93 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239026.cif 2239026.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239026.cif 2239026.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239026.cif 2239026.hkl |
| 104858 | 2014-03-11 | cif/ hkl/ Adding structures of 2239026 via cif-deposit CGI script. |
2239026.cif 2239026.hkl |
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Users of the data should acknowledge the original authors of the
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