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Information card for entry 2105751
Preview
| Coordinates | 2105751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (N-(2,6-dichlorophenyl)thioamide).(N-(2,6-dimethylphenyl)thioamide) 0.11:0.89 |
|---|---|
| Formula | C8.78 H10.35 Cl0.22 N S |
| Calculated formula | C8.782 H10.346 Cl0.218 N S |
| SMILES | S=CNc1c(C)cccc1C.S=CNc1c(Cl)cccc1Cl |
| Title of publication | Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides |
| Authors of publication | Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 106 - 114 |
| a | 9.208 ± 0.0001 Å |
| b | 13.142 ± 0.0002 Å |
| c | 14.617 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1768.83 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105751.cif |
| 104718 | 2014-03-11 | cif/ hkl/ Adding structures of 2105749, 2105750, 2105751, 2105752 via cif-deposit CGI script. |
2105751.cif |
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Users of the data should acknowledge the original authors of the
structural data.