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Information card for entry 4342358
Preview
| Coordinates | 4342358.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H24 F9 N5 O11.5 Ru S3 |
|---|---|
| Calculated formula | C9 H19 F9 N5 O11.5 Ru S3 |
| SMILES | [Ru]([OH2])([NH3])([NH3])([NH3])([NH3])[n]1ccc(cc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O |
| Title of publication | Secondary Coordination Sphere Effects in Ruthenium(III) Tetraammine Complexes: Role of the Coordinated Water Molecule. |
| Authors of publication | Souza, Maykon L.; Castellano, Eduardo E.; Telser, Joshua; Franco, Douglas W. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 4 |
| Pages of publication | 2067 - 2080 |
| a | 15.8273 ± 0.0008 Å |
| b | 14.4957 ± 0.0008 Å |
| c | 23.3262 ± 0.0013 Å |
| α | 90° |
| β | 93.853 ± 0.003° |
| γ | 90° |
| Cell volume | 5339.6 ± 0.5 Å3 |
| Cell temperature | 106 ± 2 K |
| Ambient diffraction temperature | 106 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1069 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1434 |
| Weighted residual factors for all reflections included in the refinement | 0.1761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179526 (current) | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/23. |
4342358.cif |
| 153466 | 2015-08-16 | cif/4 Fixing some Z values and formulae |
4342358.cif |
| 132799 | 2015-03-04 | cif/ Updating files of 4342358, 4342359, 4342360 Original log message: Adding full bibliography for 4342358--4342360.cif. |
4342358.cif |
| 131283 | 2015-02-07 | cif/ Adding structures of 4342358 via cif-deposit CGI script. |
4342358.cif |
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Users of the data should acknowledge the original authors of the
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