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Information card for entry 2233874
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| Coordinates | 2233874.cif |
|---|---|
| Structure factors | 2233874.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin- 2-yl-κ<i>N</i>^1^)phenyl-κ<i>C</i>^1^]iridium(III) |
|---|---|
| Formula | C39 H33 Ir N4 O2 |
| Calculated formula | C39 H33 Ir N4 O2 |
| SMILES | [Ir]123(c4c(c5c(c6ccccc6)nc(c[n]15)C)cccc4)(c1c(c4c(c5ccccc5)nc(c[n]24)C)cccc1)OC(=CC(C)=[O]3)C |
| Title of publication | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin-2-yl-κ<i>N</i>^1^)phenyl-κ<i>C</i>^1^]iridium(III) |
| Authors of publication | Ge, Guo-Ping; Li, Chun-Yan; Gu, Cheng-Hao; Li, Mao-He; Xu, Xiao-Nan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m306 |
| a | 11.078 ± 0.002 Å |
| b | 26.021 ± 0.005 Å |
| c | 12.155 ± 0.002 Å |
| α | 90° |
| β | 106.09 ± 0.03° |
| γ | 90° |
| Cell volume | 3366.6 ± 1.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0586 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181260 (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 2/23/38. |
2233874.cif 2233874.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. |
2233874.cif 2233874.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233874.cif 2233874.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. | 2233874.cif 2233874.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233874.cif 2233874.hkl |
| 51126 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233874 via cif-deposit CGI script. |
2233874.cif |
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Users of the data should acknowledge the original authors of the
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