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Information card for entry 2237245
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| Coordinates | 2237245.cif |
|---|---|
| Structure factors | 2237245.hkl |
| Original IUCr paper | HTML |
| Chemical name | Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate |
|---|---|
| Formula | C6 H11 K O11 S |
| Calculated formula | C6 H11 K O11 S |
| SMILES | [K+].C1(=O)[C@]([C@@]2([C@@H]([C@H](CO2)O)O1)O)(O)S(=O)(=O)[O-].O.O |
| Title of publication | Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate |
| Authors of publication | Haines, Alan H.; Hughes, David L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m7 - m8 |
| a | 6.2104 ± 0.00015 Å |
| b | 6.93014 ± 0.00016 Å |
| c | 26.7851 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1152.8 ± 0.05 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 1 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 | 0.0178 |
| Residual factor for significantly intense reflections | 0.0177 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.0476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181294 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/72. |
2237245.cif 2237245.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237245.cif 2237245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237245.cif 2237245.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. | 2237245.cif 2237245.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237245.cif 2237245.hkl |
| 73474 | 2013-02-20 | cif/ Adding structures of 2237245 via cif-deposit CGI script. |
2237245.cif |
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Users of the data should acknowledge the original authors of the
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