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Information card for entry 4315796
Preview
| Coordinates | 4315796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58.5 H54.5 Cl3 F6 Ir N4 P |
|---|---|
| Calculated formula | C58.365 H54.477 Cl2.804 F6 Ir N4 P |
| Title of publication | Role of Substitution on the Photophysical Properties of 5,5'-Diaryl-2,2'-bipyridine (bpy*) in [Ir(ppy)2(bpy*)]PF6 Complexes: A Combined Experimental and Theoretical Study |
| Authors of publication | Sébastien Ladouceur; Daniel Fortin; Eli Zysman-Colman |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 5625 - 5641 |
| a | 12.355 ± 0.005 Å |
| b | 15.554 ± 0.006 Å |
| c | 15.806 ± 0.009 Å |
| α | 101.47 ± 0.04° |
| β | 108.32 ± 0.04° |
| γ | 95.42 ± 0.04° |
| Cell volume | 2785 ± 2 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.132 |
| Residual factor for significantly intense reflections | 0.0744 |
| Weighted residual factors for significantly intense reflections | 0.1775 |
| Weighted residual factors for all reflections included in the refinement | 0.2047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4315796.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315796.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315796.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4315796.cif |
| 8958 | 2011-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4315796 via cif-deposit CGI script. |
4315796.cif |
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