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Information card for entry 2235863
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| Coordinates | 2235863.cif |
|---|---|
| Structure factors | 2235863.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4- fluorophenyl)pyrazin-2-yl]phenyl-κ^2^<i>N</i>^1^,<i>C</i>^1^}iridium(III) |
|---|---|
| Formula | C37 H25 F4 Ir N4 O2 |
| Calculated formula | C37 H25 F4 Ir N4 O2 |
| SMILES | c12cc(ccc2c2c(ncc[n]2[Ir]231(OC(=CC(=[O]3)C)C)c1c(c3c(ncc[n]23)c2ccc(F)cc2)ccc(c1)F)c1ccc(F)cc1)F |
| Title of publication | (Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4-fluorophenyl)pyrazin-2-yl]phenyl-κ^2^<i>N</i>^1^,<i>C</i>^1^}iridium(III) |
| Authors of publication | Ge, Guo-Ping; Li, Chun-Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1079 |
| a | 21.03 ± 0.004 Å |
| b | 10.01 ± 0.002 Å |
| c | 16.118 ± 0.003 Å |
| α | 90° |
| β | 105.58 ± 0.03° |
| γ | 90° |
| Cell volume | 3268.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235863.cif 2235863.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. |
2235863.cif 2235863.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235863.cif 2235863.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. | 2235863.cif 2235863.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235863.cif 2235863.hkl |
| 65938 | 2012-09-06 | cif/ Adding structures of 2235863 via cif-deposit CGI script. |
2235863.cif |
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Users of the data should acknowledge the original authors of the
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