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Information card for entry 7028502
Preview
| Coordinates | 7028502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H31 Br F6 Ir N6 P |
|---|---|
| Calculated formula | C34 H31 Br F6 Ir N6 P |
| SMILES | [Ir]123([n]4n(c(cc4C)C)c4ccccc24)([n]2n(c(cc2C)C)c2ccccc32)[N](=Cc2[n]1cccc2)c1ccc(Br)cc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Pyridine imines as ligands in luminescent iridium complexes. |
| Authors of publication | Davies, David L.; Lelj, Francesco; Lowe, Mark P.; Ryder, Karl S.; Singh, Kuldip; Singh, Shalini |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 10 |
| Pages of publication | 4026 - 4039 |
| a | 8.7123 ± 0.0017 Å |
| b | 20.055 ± 0.004 Å |
| c | 18.908 ± 0.004 Å |
| α | 90° |
| β | 92.52 ± 0.004° |
| γ | 90° |
| Cell volume | 3300.5 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0969 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7028502.cif |
| 179991 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/85. |
7028502.cif |
| 105347 | 2014-03-12 | cif/ Adding structures of 7028501, 7028502, 7028503, 7028504, 7028505, 7028506, 7028507 via cif-deposit CGI script. |
7028502.cif |
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Users of the data should acknowledge the original authors of the
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