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Information card for entry 4514396
Preview
| Coordinates | 4514396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | jonhy10 |
|---|---|
| Formula | C34 H39 Ir N2 O7 |
| Calculated formula | C34 H39 Ir N2 O7 |
| SMILES | [Ir]12(OC(=O)Cc3ccccc3)(OC(=O)Cc3ccccc3)([OH2])[N]3=C(OCC3(C)C)c3c2c(c(cc3C)C)C2OCC([N]1=2)(C)C |
| Title of publication | Effect of Carboxylate Ligands on Alkane Dehydrogenation with (dmPhebox)Ir Complexes |
| Authors of publication | Yuan, Hongmei; Brennessel, William W.; Jones, William D. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 2326 |
| a | 10.4412 ± 0.0012 Å |
| b | 11.3139 ± 0.0013 Å |
| c | 13.9001 ± 0.0017 Å |
| α | 75.379 ± 0.002° |
| β | 83.373 ± 0.002° |
| γ | 84.494 ± 0.002° |
| Cell volume | 1574.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227504 (current) | 2019-11-12 | cif/ Updating files of 4514394, 4514395, 4514396, 4514397 Original log message: Adding full bibliography for 4514394--4514397.cif. |
4514396.cif |
| 206361 | 2018-02-12 | cif/ Adding structures of 4514394, 4514395, 4514396, 4514397 via cif-deposit CGI script. |
4514396.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.