Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078850
Preview
| Coordinates | 4078850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H40 Cl3 F2 Ir N7 |
|---|---|
| Calculated formula | C45 H31 Cl F2 Ir N7 |
| SMILES | [Ir]12(Cl)(c3cc(F)ccc3c3c(nc4ccccc4[n]13)C)(c1cc(F)ccc1c1c(nc3ccccc3[n]21)C)=C1N(c2ccc(c3ccccc23)C#N)C=CN1C |
| Title of publication | A New Framework of a Heteroleptic Iridium(III)‒Carbene Complex as a Triplet Emitting Material |
| Authors of publication | Wiegmann, Björn; Jones, Peter G.; Wagenblast, Gerhard; Lennartz, Christian; Münster, Ingo; Metz, Stefan; Kowalsky, Wolfgang; Johannes, Hans-Hermann |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 15 |
| Pages of publication | 5223 |
| a | 9.554 ± 0.0003 Å |
| b | 14.2139 ± 0.0005 Å |
| c | 17.0434 ± 0.0006 Å |
| α | 98.609 ± 0.003° |
| β | 100.84 ± 0.003° |
| γ | 98.216 ± 0.003° |
| Cell volume | 2212.43 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.0607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178677 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88. |
4078850.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4078850.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078850.cif |
| 66413 | 2012-09-09 | cif/ Adding structures of 4078850 via cif-deposit CGI script. |
4078850.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.