Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108324
Preview
Coordinates | 4108324.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | jonll02 |
---|---|
Formula | C18 H23 Cl Ir N |
Calculated formula | C18 H23 Cl Ir N |
SMILES | [Ir]12345(Cl)([N](=Cc6c1cccc6)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C |
Title of publication | An Efficient Low-Temperature Route to Polycyclic Isoquinoline Salt Synthesis via C-H Activation with [Cp*MCl2]2 (M = Rh, Ir) |
Authors of publication | Ling Li; William W. Brennessel; William D. Jones |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 12414 - 12419 |
a | 14.216 ± 0.003 Å |
b | 14.109 ± 0.003 Å |
c | 16.637 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3336.9 ± 1.2 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0197 |
Residual factor for significantly intense reflections | 0.0152 |
Weighted residual factors for significantly intense reflections | 0.033 |
Weighted residual factors for all reflections included in the refinement | 0.0342 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
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/4108324.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.