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Information card for entry 4337857
Preview
| Coordinates | 4337857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H38 Cl F6 N8 P Ru S |
|---|---|
| Calculated formula | C42 H38 Cl F6 N8 P Ru S |
| SMILES | [Ru]123(Cl)([n]4ccccc4c4cc(cc([n]14)c1cccc[n]21)c1ccc(cc1)SC)[n]1cccc2c1c1c(ccc[n]31)c(c2C)C.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Effect of Substituents on the Water Oxidation Activity of [Ru(II)(terpy)(phen)Cl](+) Procatalysts. |
| Authors of publication | Wanniarachchi, Dakshika C.; Heeg, Mary Jane; Verani, Cláudio N |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 7 |
| Pages of publication | 3311 |
| a | 8.8581 ± 0.0007 Å |
| b | 15.4618 ± 0.0011 Å |
| c | 16.0397 ± 0.0012 Å |
| α | 103.24 ± 0.004° |
| β | 105.443 ± 0.004° |
| γ | 91.864 ± 0.004° |
| Cell volume | 2051 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1837 |
| Residual factor for significantly intense reflections | 0.1212 |
| Weighted residual factors for significantly intense reflections | 0.3099 |
| Weighted residual factors for all reflections included in the refinement | 0.3483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179481 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/78. |
4337857.cif |
| 110325 | 2014-04-18 | cod/cif/ (saulius@koala.ibt.lt) Appending periods (".") to author initials in the recently added bibliographies (using 'cif_reformat_pubmed_author_names'). |
4337857.cif |
| 109906 | 2014-04-17 | cif/ Updating files of 4337856, 4337857 Original log message: Adding full bibliography for 4337856--4337857.cif. |
4337857.cif |
| 108453 | 2014-04-02 | cif/ Adding structures of 4337857 via cif-deposit CGI script. |
4337857.cif |
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