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Information card for entry 2239844
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| Coordinates | 2239844.cif |
|---|---|
| Structure factors | 2239844.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Bipyridine-1,1'-diium naphthalene-2,6-disulfonate dihydrate |
|---|---|
| Formula | C20 H20 N2 O8 S2 |
| Calculated formula | C20 H20 N2 O8 S2 |
| SMILES | c1(S(=O)(=O)[O-])ccc2c(ccc(c2)S(=O)(=O)[O-])c1.c1(cc[nH+]cc1)c1cc[nH+]cc1.O.O |
| Title of publication | Crystal structure of 4,4'-bipyridine-1,1'-diium naphthalene-2,6-disulfonate dihydrate |
| Authors of publication | Çevik, Sabri; Sarı, Musa; Sarı, Murat; Tunç, Tuncay |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o989 - o990 |
| a | 7.4022 ± 0.0002 Å |
| b | 10.939 ± 0.0003 Å |
| c | 12.65 ± 0.0004 Å |
| α | 90° |
| β | 99.908 ± 0.001° |
| γ | 90° |
| Cell volume | 1009.03 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239844.cif 2239844.hkl |
| 181317 | 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 2/23/98. |
2239844.cif 2239844.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. |
2239844.cif 2239844.hkl |
| 121826 | 2014-08-10 | cif/ hkl/ Adding structures of 2239844 via cif-deposit CGI script. |
2239844.cif 2239844.hkl |
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Users of the data should acknowledge the original authors of the
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