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Information card for entry 2231704
Preview
| Coordinates | 2231704.cif |
|---|---|
| Structure factors | 2231704.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[3,5-difluoro-2-(4-methylpyridin-2-yl)phenyl- κ^2^<i>C</i>^1^,<i>N</i>](picolinato-κ^2^<i>N</i>,<i>O</i>)iridium(III) chloroform monosolvate |
|---|---|
| Formula | C31 H21 Cl3 F4 Ir N3 O2 |
| Calculated formula | C31 H21 Cl3 F4 Ir N3 O2 |
| SMILES | [Ir]123([n]4ccc(cc4c4c1cc(cc4F)F)C)([n]1ccc(cc1c1c2cc(cc1F)F)C)[n]1ccccc1C(=O)O3.C(Cl)(Cl)Cl |
| Title of publication | Bis[3,5-difluoro-2-(4-methylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](picolinato-κ^2^<i>N</i>,<i>O</i>)iridium(III) chloroform monosolvate |
| Authors of publication | Kim, Young-Inn; Seo, Hoe-Joo; Yun, Seong-Jae; Song, Young-Kwang; Kim, In-Chan; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1199 - m1200 |
| a | 13.421 ± 0.002 Å |
| b | 15.02 ± 0.005 Å |
| c | 16.291 ± 0.005 Å |
| α | 85.61 ± 0.04° |
| β | 68.85 ± 0.05° |
| γ | 89.26 ± 0.03° |
| Cell volume | 3053.4 ± 1.8 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 significantly intense reflections | 0.0333 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181239 (current) | 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 2/23/17. |
2231704.cif 2231704.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. |
2231704.cif 2231704.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231704.cif 2231704.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231704.cif 2231704.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231704.cif 2231704.hkl |
| 27843 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231704 via cif-deposit CGI script. |
2231704.cif |
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Users of the data should acknowledge the original authors of the
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