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Information card for entry 4514151
Preview
| Coordinates | 4514151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H22 F3 Ir N2 O2 S |
|---|---|
| Calculated formula | C13 H21 F3 Ir N2 O2 S |
| SMILES | [Ir]12345([NH2]CCN1S(=O)(=O)C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | A Bifunctional Iridium Catalyst Modified for Persistent Hydrogen Generation from Formic Acid: Understanding Deactivation via Cyclometalation of a 1,2-Diphenylethylenediamine Motif |
| Authors of publication | Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Pages of publication | 4479 |
| a | 16.7238 ± 0.0018 Å |
| b | 16.7238 ± 0.0018 Å |
| c | 23.136 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6470.8 ± 1.3 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for all reflections included in the refinement | 0.0574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197576 (current) | 2017-06-07 | cif/ Adding structures of 4514151 via cif-deposit CGI script. |
4514151.cif |
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