Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082467
Preview
Coordinates | 4082467.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H44 Br2 Ir N5 O |
---|---|
Calculated formula | C58 H44 Br2 Ir N5 O |
SMILES | [Ir]123(n4c(c(Br)c(c4N=c4[n]1c(c(Br)c4c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.O1CCCC1 |
Title of publication | Cyclometalated Iridium(III) Complexes of Azadipyrromethene Chromophores |
Authors of publication | Deligonul, Nihal; Browne, Amberle R.; Golen, James A.; Rheingold, Arnold L.; Gray, Thomas G. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 3 |
Pages of publication | 637 |
a | 8.6976 ± 0.0008 Å |
b | 14.2957 ± 0.0014 Å |
c | 19.3546 ± 0.0019 Å |
α | 95.158 ± 0.004° |
β | 95.079 ± 0.004° |
γ | 107.554 ± 0.004° |
Cell volume | 2268.2 ± 0.4 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 | 0.0801 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.1109 |
Weighted residual factors for all reflections included in the refinement | 0.1199 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/4082467.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.