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Information card for entry 7027427
Preview
| Coordinates | 7027427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H36 Br6 N6 P2 S3 |
|---|---|
| Calculated formula | C12 H36 Br6 N6 P2 S3 |
| SMILES | Br[Br-]Br.Br[Br-]Br.S(SS[P+](N(C)C)(N(C)C)N(C)C)[P+](N(C)C)(N(C)C)N(C)C |
| Title of publication | The reaction of the tertiary phosphine sulfides R3PS (R = Ph, Me2N or C6H11) with X2 (X2 = I2, Br2, IBr or ICl); structural characterisation of the CT complexes (Me2N)3PSI2 and Ph3PS(I0.89Br0.11)Br and the ionic compound [{(Me2N)3PS}2S]2+ 2[Br3]− |
| Authors of publication | Cross, Wendy I.; Godfrey, Stephen M.; Jackson, Sheena L.; McAuliffe, Charles A.; Pritchard, Robin G. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 13 |
| Pages of publication | 2225 |
| a | 8.429 ± 0.002 Å |
| b | 9.972 ± 0.002 Å |
| c | 19.282 ± 0.004 Å |
| α | 80.66 ± 0.02° |
| β | 81.18 ± 0.02° |
| γ | 74.33 ± 0.02° |
| Cell volume | 1529.5 ± 0.6 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1048 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181910 (current) | 2016-04-06 | cif/7 Fixing Z values and formulae |
7027427.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7027427.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7027427.cif |
| 95364 | 2014-01-28 | cif/ Adding structures of 7027425, 7027426, 7027427 via cif-deposit CGI script. |
7027427.cif |
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Users of the data should acknowledge the original authors of the
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