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Information card for entry 2227647
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| Coordinates | 2227647.cif |
|---|---|
| Structure factors | 2227647.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate |
|---|---|
| Formula | C6 H8 Na2 O11 S2 |
| Calculated formula | C6 H8 Na2 O11 S2 |
| SMILES | c1(cc(c(c(c1O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].O.O |
| Title of publication | Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate |
| Authors of publication | Song, E.; Podschun, J.; Wilberts, H.; Beginn, U.; Reuter, H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1265 |
| a | 6.9282 ± 0.0004 Å |
| b | 9.1952 ± 0.0005 Å |
| c | 10.6171 ± 0.0006 Å |
| α | 68.303 ± 0.003° |
| β | 75.984 ± 0.003° |
| γ | 68.455 ± 0.002° |
| Cell volume | 580.1 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227647.cif 2227647.hkl |
| 181197 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76. |
2227647.cif 2227647.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227647.cif 2227647.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227647.cif 2227647.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. | 2227647.cif 2227647.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227647.cif 2227647.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227647.cif 2227647.hkl |
| 4684 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227647 via cif-deposit CGI script. |
2227647.cif |
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Users of the data should acknowledge the original authors of the
structural data.