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Information card for entry 2018701
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| Coordinates | 2018701.cif |
|---|---|
| Structure factors | 2018701.hkl |
| Original IUCr paper | HTML |
| Common name | Potassium 1-thio-β-D-glucoside monohydrade |
|---|---|
| Chemical name | Poly[(μ~2~-aqua)(μ~4~-1-sulfido-β-D-glucoside)potassium] |
| Formula | C6 H13 K O6 S |
| Calculated formula | C6 H13 K O6 S |
| SMILES | [K+].[S-][C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO.O |
| Title of publication | The first crystal structure of an alkaline metal salt of thioglucose: potassium 1-thio-β-<small>D</small>-glucoside monohydrate |
| Authors of publication | Yoshinari, Nobuto; Kitani, Naoki; Konno, Takumi |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m363 - m366 |
| a | 6.8625 ± 0.0003 Å |
| b | 10.0319 ± 0.0004 Å |
| c | 14.1026 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 970.88 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180856 (current) | 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 2/01/87. |
2018701.cif 2018701.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. |
2018701.cif 2018701.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018701.cif 2018701.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018701.cif 2018701.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018701.cif 2018701.hkl |
| 71106 | 2013-01-18 | cif/ Adding structures of 2018701 via cif-deposit CGI script. |
2018701.cif |
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Users of the data should acknowledge the original authors of the
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