Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4341909
Preview
Coordinates | 4341909.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H24 F9 Ir N4 |
---|---|
Calculated formula | C39 H24 F9 Ir N4 |
SMILES | [Ir]123(c4c(N5c6c(N(C=25)C)cccc6)cc(cc4)C(F)(F)F)([n]2c(c4c3cc(cc4)C(F)(F)F)cccc2)c2c(c3[n]1cccc3)ccc(c2)C(F)(F)F |
Title of publication | N-Heterocyclic Carbenes: Versatile Second Cyclometalated Ligands for Neutral Iridium(III) Heteroleptic Complexes. |
Authors of publication | Li, Tian-Yi; Liang, Xiao; Zhou, Liang; Wu, Chen; Zhang, Song; Liu, Xuan; Lu, Guang-Zhao; Xue, Li-Sha; Zheng, You-Xuan; Zuo, Jing-Lin |
Journal of publication | Inorganic chemistry |
Year of publication | 2015 |
Journal volume | 54 |
Journal issue | 1 |
Pages of publication | 161 - 173 |
a | 11.7237 ± 0.0006 Å |
b | 14.2517 ± 0.0008 Å |
c | 20.4111 ± 0.0011 Å |
α | 90° |
β | 95.463 ± 0.001° |
γ | 90° |
Cell volume | 3394.9 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0499 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.1022 |
Weighted residual factors for all reflections included in the refinement | 0.1051 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4341909.html
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.