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Information card for entry 7112768
Preview
| Coordinates | 7112768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H14 Cl2 F3 N6 O6 Rh S |
|---|---|
| Calculated formula | C23 H14 Cl2 F3 N6 O6 Rh S |
| SMILES | [Rh]1234(Oc5c([N]1=Nc1[n]3cccc1)ccc(Cl)c5)[N](=Nc1[n]2cccc1)c1ccc(Cl)cc1O4.S(=O)(=O)([O-])C(F)(F)F.O |
| Title of publication | Dioxygen activation by mixed-valent dirhodium complexes of redox non-innocent azoaromatic ligands. |
| Authors of publication | Paul, Nanda D.; Krämer, Tobias; McGrady, John E.; Goswami, Sreebrata |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 38 |
| Pages of publication | 7124 - 7126 |
| a | 10.22 ± 0.011 Å |
| b | 21.14 ± 0.02 Å |
| c | 13.429 ± 0.014 Å |
| α | 90° |
| β | 106.99 ± 0.03° |
| γ | 90° |
| Cell volume | 2775 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1259 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1761 |
| Weighted residual factors for all reflections included in the refinement | 0.2026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7112768.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112768.cif |
| 112080 | 2014-04-29 | cif/ Adding structures of 7112767, 7112768 via cif-deposit CGI script. |
7112768.cif |
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