Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7017501
Preview
| Coordinates | 7017501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H37 Cl4 F6 Ir N5 O4 P |
|---|---|
| Calculated formula | C42 H37 Cl4 F6 Ir N5 O4 P |
| SMILES | [Ir]123([n]4ccc(cc4c4ccccc14)C(=O)OC)([n]1c(c4c2cccc4)cc(cc1)C(=O)OC)[n]1c(N2C=3N(c3ccccc23)C)cc(cc1)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl |
| Title of publication | Near-UV to red-emitting charged bis-cyclometallated iridium(III) complexes for light-emitting electrochemical cells. |
| Authors of publication | Kessler, Florian; Costa, Rubén D; Di Censo, Davide; Scopelliti, Rosario; Ortí, Enrique; Bolink, Henk J.; Meier, Sebastian; Sarfert, Wiebke; Grätzel, Michael; Nazeeruddin, Md Khaja; Baranoff, Etienne |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 1 |
| Pages of publication | 180 - 191 |
| a | 12.1292 ± 0.0018 Å |
| b | 22.928 ± 0.003 Å |
| c | 17.637 ± 0.003 Å |
| α | 90° |
| β | 100.421 ± 0.013° |
| γ | 90° |
| Cell volume | 4823.9 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179879 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/75. |
7017501.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017501.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017501.cif |
| 33339 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7017497, 7017498, 7017499, 7017500, 7017501 via cif-deposit CGI script. |
7017501.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.