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Information card for entry 2019668
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| Coordinates | 2019668.cif |
|---|---|
| Structure factors | 2019668.hkl |
| Original IUCr paper | HTML |
| Common name | Dicapthon |
|---|---|
| Chemical name | 2-Chloro-4-nitrophenyl dimethyl phosphorothioate |
| Formula | C8 H9 Cl N O5 P S |
| Calculated formula | C8 H9 Cl N O5 P S |
| SMILES | Clc1c(OP(=S)(OC)OC)ccc(N(=O)=O)c1 |
| Title of publication | Two organophosphorus pesticides: methyl parathion and dicapthon |
| Authors of publication | Baughman, Russell G.; Hall, Gabriel B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 975 - 977 |
| a | 10.9108 ± 0.0014 Å |
| b | 17.0968 ± 0.0019 Å |
| c | 6.894 ± 0.0006 Å |
| α | 90° |
| β | 101.65 ± 0.05° |
| γ | 90° |
| Cell volume | 1259.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0441 |
| 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 | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019668.cif 2019668.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019668.cif 2019668.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019668.cif 2019668.hkl |
| 126174 | 2014-11-03 | cif/ Updating files of 2019667, 2019668 Original log message: Adding full bibliography for 2019667--2019668.cif. |
2019668.cif 2019668.hkl |
| 124378 | 2014-09-30 | cif/ hkl/ Adding structures of 2019667, 2019668 via cif-deposit CGI script. |
2019668.cif 2019668.hkl |
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