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Information card for entry 2233437
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| Coordinates | 2233437.cif |
|---|---|
| Structure factors | 2233437.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3- ylidene]chlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I) |
|---|---|
| Formula | C25 H37 Cl Ir N3 |
| Calculated formula | C25 H37 Cl Ir N3 |
| Title of publication | [2-Butyl-4-(4-<i>tert</i>-butylbenzyl)-1,2,4-triazol-3-ylidene]chlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I) |
| Authors of publication | Nichol, Gary S.; Walton, David P.; Anna, Laura J.; Rajaseelan, Edward |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m158 - m159 |
| a | 10.2485 ± 0.0003 Å |
| b | 11.2843 ± 0.0003 Å |
| c | 11.9237 ± 0.0004 Å |
| α | 65.213 ± 0.002° |
| β | 75.17 ± 0.002° |
| γ | 76.052 ± 0.002° |
| Cell volume | 1196.07 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181256 (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 2/23/34. |
2233437.cif 2233437.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2233437.cif 2233437.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233437.cif 2233437.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. | 2233437.cif 2233437.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233437.cif 2233437.hkl |
| 38230 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233437 via cif-deposit CGI script. |
2233437.cif |
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Users of the data should acknowledge the original authors of the
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