Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550492
Preview
Coordinates | 1550492.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C65 H55 B2 Ir N6 O6 |
---|---|
Calculated formula | C65 H55 B2 Ir N6 O6 |
SMILES | [B]12(c3c(cc4c5cccc[n]5[Ir]56(c4c3Oc3c2cccc3)(c2c(c3cccc[n]53)cc3c4[B](c5c(cccc5)O3)(c3ccccc3Oc24)[n]2ccc(cc2)N(C)C)OC(=CC(C)=[O]6)C)Oc2ccccc12)[n]1ccc(cc1)N(C)C |
Title of publication | B- and N-embedded color-tunable phosphorescent iridium complexes and B−N lewis adducts with intriguing structural and optical changes |
Authors of publication | li, qiuxia; Shi, Chao; Huang, Manli; Wei, Xing; Yan, Hong; Yang, Chuluo; Yuan, Aihua |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 16.7138 ± 0.0005 Å |
b | 25.8579 ± 0.0004 Å |
c | 16.5041 ± 0.0005 Å |
α | 90° |
β | 103.462 ± 0.003° |
γ | 90° |
Cell volume | 6936.8 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0558 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.076 |
Weighted residual factors for all reflections included in the refinement | 0.0805 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
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/1550492.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.