Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114410
Preview
Coordinates | 4114410.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H30 Ir N O4 |
---|---|
Calculated formula | C21 H30 Ir N O4 |
SMILES | C1(=CC(=[O][Ir]2(C3CCCCC3)(O1)([n]1ccccc1)[O]=C(C=C(O2)C)C)C)C |
Title of publication | Alkane C-H Activation and Catalysis by an O-Donor Ligated Iridium Complex |
Authors of publication | Antek G. Wong-Foy; Gaurav Bhalla; Xiang Yang Liu; Roy A. Periana |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 14292 - 14293 |
a | 16.0199 ± 0.0018 Å |
b | 11.1848 ± 0.0013 Å |
c | 12.1863 ± 0.0014 Å |
α | 90° |
β | 102.917 ± 0.002° |
γ | 90° |
Cell volume | 2128.3 ± 0.4 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for all reflections | 0.0471 |
Residual factor for significantly intense reflections | 0.0382 |
Weighted residual factors for significantly intense reflections | 0.0719 |
Weighted residual factors for all reflections included in the refinement | 0.074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.244 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178915 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44. |
4114410.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114410.cif |
67724 | 2012-10-02 | cif/ Adding structures of 4114410 via cif-deposit CGI script. |
4114410.cif |
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.