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Information card for entry 2231701
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| Coordinates | 2231701.cif |
|---|---|
| Structure factors | 2231701.hkl |
| Original IUCr paper | HTML |
| Common name | hexaaquamagnesium 5-sulfosalicylate dihydrate |
|---|---|
| Chemical name | Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate |
| Formula | C14 H26 Mg O20 S2 |
| Calculated formula | C14 H26 Mg O20 S2 |
| SMILES | c1(cc(S(=O)(=O)[O-])ccc1O)C(=O)O.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O |
| Title of publication | Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate |
| Authors of publication | Smith, Graham; Wermuth, Urs D.; Williams, Michael L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1194 |
| a | 6.8694 ± 0.0004 Å |
| b | 6.9069 ± 0.0004 Å |
| c | 14.395 ± 0.0008 Å |
| α | 77.472 ± 0.005° |
| β | 78.12 ± 0.004° |
| γ | 70.131 ± 0.005° |
| Cell volume | 620.51 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181239 (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 2/23/17. |
2231701.cif 2231701.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. |
2231701.cif 2231701.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231701.cif 2231701.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. | 2231701.cif 2231701.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231701.cif 2231701.hkl |
| 27840 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231701 via cif-deposit CGI script. |
2231701.cif |
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Users of the data should acknowledge the original authors of the
structural data.