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Information card for entry 2240138
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| Coordinates | 2240138.cif |
|---|---|
| Structure factors | 2240138.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis[2-<i>tert</i>-butoxy-6-fluoro-3-(pyridin-2-yl-κ<i>N</i>)pyridin-4-yl-κ<i>C</i>^4^](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III) |
|---|---|
| Formula | C33 H35 F2 Ir N4 O4 |
| Calculated formula | C33 H35 F2 Ir N4 O4 |
| SMILES | c12cc(F)nc(c1c1cccc[n]1[Ir]132(OC(=CC(=[O]3)C)C)c2cc(F)nc(c2c2cccc[n]12)OC(C)(C)C)OC(C)(C)C |
| Title of publication | Crystal structure of bis[2-<i>tert</i>-butoxy-6-fluoro-3-(pyridin-2-yl-κ<i>N</i>)pyridin-4-yl-κ<i>C</i>^4^](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III) |
| Authors of publication | Park, Ki-Min; Kang, Youngjin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 427 - 429 |
| a | 16.9404 ± 0.0012 Å |
| b | 10.7783 ± 0.0007 Å |
| c | 17.2561 ± 0.0011 Å |
| α | 90° |
| β | 100.001 ± 0.001° |
| γ | 90° |
| Cell volume | 3102.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0183 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0384 |
| Weighted residual factors for all reflections included in the refinement | 0.0388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240138.cif 2240138.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240138.cif 2240138.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240138.cif 2240138.hkl |
| 125972 | 2014-10-30 | cif/ hkl/ Adding structures of 2240138 via cif-deposit CGI script. |
2240138.cif 2240138.hkl |
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