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Information card for entry 1544708
Preview
| Coordinates | 1544708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H28 Cl Ir N6 |
|---|---|
| Calculated formula | C35 H28 Cl Ir N6 |
| SMILES | [Ir]123(Cl)([n]4c(n(c5c4cccc5)C)c4c1c(ccc4)c1[n]2c2c(n1C)cccc2)[n]1c(cccc1)c1c3cccc1.N#CC |
| Title of publication | Hydricity, electrochemistry, and excited-state chemistry of Ir complexes for CO2 reduction |
| Authors of publication | Manbeck, Gerald; Garg, Komal; Shimoda, Tomoe; Szalda, David S.; Ertem, Mehmed Z.; Muckerman, James T.; Fujita, Etsuko |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2016 |
| a | 10.1258 ± 0.0006 Å |
| b | 23.8593 ± 0.0011 Å |
| c | 12.4713 ± 0.0007 Å |
| α | 90° |
| β | 95.388 ± 0.002° |
| γ | 90° |
| Cell volume | 2999.7 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1128 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188831 (current) | 2016-12-02 | cif/ Adding structures of 1544708 via cif-deposit CGI script. |
1544708.cif |
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Users of the data should acknowledge the original authors of the
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