Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4344602
Preview
| Coordinates | 4344602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H81 B30 Cl9 Ir N3 |
|---|---|
| Calculated formula | C54 H81 B30 Cl9 Ir N3 |
| SMILES | [Ir]123([n]4c(c5c1ccc(c5)[C]1567[C]89%10(CC(C)C)[BH]%11%121[BH]1%138[BH]8%149[BH]95%10[BH]5%10%14[BH]%14%138[BH]8%111[BH]17%12[BH]695[BH]%10%1481)cccc4)([n]1c(c4c2ccc(c4)[C]2456[C]789(CC(C)C)[BH]%10%112[BH]2%124[BH]4%135[BH]567[BH]67%13[BH]%13%124[BH]4%102[BH]29%11[BH]856[BH]7%1342)cccc1)[n]1c(c2c3ccc(c2)[C]2345[C]678(CC(C)C)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]392[BH]28%10[BH]745[BH]6%1232)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Homoleptic Tris-Cyclometalated Iridium Complexes with Substituted o-Carboranes: Green Phosphorescent Emitters for Highly Efficient Solution-Processed Organic Light-Emitting Diodes. |
| Authors of publication | Kim, Yejin; Park, Sunghee; Lee, Young Hoon; Jung, Jaehoon; Yoo, Seunghyup; Lee, Min Hyung |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 909 - 917 |
| a | 26.0655 ± 0.0005 Å |
| b | 23.0045 ± 0.0005 Å |
| c | 13.4263 ± 0.0003 Å |
| α | 90° |
| β | 113.347 ± 0.001° |
| γ | 90° |
| Cell volume | 7391.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175523 (current) | 2016-02-04 | cif/ Adding structures of 4344601, 4344602 via cif-deposit CGI script. |
4344602.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.