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Information card for entry 1516138
Preview
| Coordinates | 1516138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H25 Cl F3 Ir N4 O3 S |
|---|---|
| Calculated formula | C20 H25 Cl F3 Ir N4 O3 S |
| SMILES | [Ir]12345(Cl)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[n]1ccccc1c1c5[n+](nn1C)C.[O-]S(=O)(=O)C(F)(F)F |
| Title of publication | Carbene iridium complexes for efficient water oxidation: scope and mechanistic insights |
| Authors of publication | Woods, James A.; Lalrempuia, Ralte; Petronilho, Ana; McDaniel, Neal D.; Müller-Bunz, Helge; Albrecht, Martin; Bernhard, Stefan |
| Journal of publication | Energy & Environmental Science |
| Year of publication | 2014 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 2316 |
| a | 8.92686 ± 0.00006 Å |
| b | 16.30625 ± 0.00008 Å |
| c | 16.1629 ± 0.00009 Å |
| α | 90° |
| β | 99.0197 ± 0.0005° |
| γ | 90° |
| Cell volume | 2323.64 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.017 |
| Residual factor for significantly intense reflections | 0.0166 |
| Weighted residual factors for significantly intense reflections | 0.0421 |
| Weighted residual factors for all reflections included in the refinement | 0.0424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516138.cif |
| 119491 | 2014-07-07 | cif/ Updating files of 1516138, 1516139, 1516140, 1516141, 1516142, 1516143, 1516144, 1516145, 1516146 Original log message: Adding full bibliography for 1516138--1516146.cif. |
1516138.cif |
| 113955 | 2014-05-18 | cif/ Adding structures of 1516138, 1516139, 1516140, 1516141, 1516142, 1516143, 1516144, 1516145, 1516146 via cif-deposit CGI script. |
1516138.cif |
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Users of the data should acknowledge the original authors of the
structural data.