Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7015990
Preview
Coordinates | 7015990.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H20 Ir N3 O2 |
---|---|
Calculated formula | C28 H20 Ir N3 O2 |
SMILES | [Ir]123(OC(=O)c4[n]1cccc4)([n]1ccccc1c1ccccc21)[n]1c(c2c3cccc2)cccc1 |
Title of publication | Room-temperature combinatorial screening of cyclometallated iridium(iii) complexes for a step towards molecular control of colour purity. |
Authors of publication | Baranoff, Etienne; Jung, Il; Scopelliti, Rosario; Solari, Euro; Grätzel, Michael; Nazeeruddin, Md Khaja |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 26 |
Pages of publication | 6860 - 6867 |
a | 9.1602 ± 0.0009 Å |
b | 14.1871 ± 0.0009 Å |
c | 9.5929 ± 0.001 Å |
α | 90° |
β | 117.348 ± 0.013° |
γ | 90° |
Cell volume | 1107.3 ± 0.2 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0348 |
Residual factor for significantly intense reflections | 0.03 |
Weighted residual factors for significantly intense reflections | 0.0728 |
Weighted residual factors for all reflections included in the refinement | 0.0739 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/7015990.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.