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Information card for entry 2227052
Preview
| Coordinates | 2227052.cif |
|---|---|
| Structure factors | 2227052.hkl |
| Original IUCr paper | HTML |
| Common name | quercetin-8-sulfonate sodium trihydrate |
|---|---|
| Chemical name | poly[[diaqua[μ-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4<i>H</i>- chromene-8-sulfonato]sodium] monoydrate] 3,3',4',5,7-pentahydroxyflavone-8-sulfonate sodium trihydrate |
| Formula | C15 H15 Na O13 S |
| Calculated formula | C15 H15 Na O13 S |
| SMILES | S(=O)(=O)([O-])c1c(O)cc(O)c2c1oc(c1cc(O)c(O)cc1)c(O)c2=O.[Na+].O.O.O |
| Title of publication | Sodium quercetin-8-sulfonate trihydrate |
| Authors of publication | Zhang, Xian; Li, Yueqing; Chen, Pingping; Han, Tianjiao; Zhao, Weijie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m1036 - m1037 |
| a | 7.595 ± 0.003 Å |
| b | 10.157 ± 0.003 Å |
| c | 12.183 ± 0.004 Å |
| α | 76.576 ± 0.004° |
| β | 81.031 ± 0.004° |
| γ | 77.385 ± 0.003° |
| Cell volume | 886.6 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181191 (current) | 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 2/22/70. |
2227052.cif 2227052.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. |
2227052.cif 2227052.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227052.cif 2227052.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. | 2227052.cif 2227052.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227052.cif 2227052.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227052.cif 2227052.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227052.cif |
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Users of the data should acknowledge the original authors of the
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