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Information card for entry 7026898
Preview
| Coordinates | 7026898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37.5 H39.5 B Cl1.5 F4 Ir N2 O2 P |
|---|---|
| Calculated formula | C37 H39 B F4 Ir N2 O2 P |
| SMILES | [Ir]([P](CC)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Stabilisation of iridium(III) fluoride complexes with NHCs. |
| Authors of publication | Fawcett, John; Harding, Duncan A. J.; Hope, Eric G.; Singh, Kuldip; Solan, Gregory A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 44 |
| Pages of publication | 10781 - 10789 |
| a | 8.472 ± 0.013 Å |
| b | 15.2 ± 0.02 Å |
| c | 16.07 ± 0.02 Å |
| α | 81.6 ± 0.02° |
| β | 76.57 ± 0.02° |
| γ | 76.53 ± 0.02° |
| Cell volume | 1948 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| 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. |
7026898.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7026898.cif |
| 93633 | 2014-01-13 | cif/ Adding structures of 7026897, 7026898, 7026899, 7026900, 7026901 via cif-deposit CGI script. |
7026898.cif |
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Users of the data should acknowledge the original authors of the
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