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Information card for entry 2240093
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| Coordinates | 2240093.cif |
|---|---|
| Structure factors | 2240093.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-(Ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate) |
|---|---|
| Formula | C26 H22 N2 O10 S2 |
| Calculated formula | C26 H22 N2 O10 S2 |
| SMILES | c1c(/C=C/c2cc[nH+]cc2)cc[nH+]c1.[O-]S(=O)(=O)c1cccc(c1)C(=O)O.c1(cccc(c1)C(=O)O)S(=O)(=O)[O-] |
| Title of publication | Crystal structure of 4,4'-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate) |
| Authors of publication | Wu, Jing; Zhu, Long-Guan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1170 |
| a | 7.4573 ± 0.0005 Å |
| b | 7.8381 ± 0.0006 Å |
| c | 11.3111 ± 0.0009 Å |
| α | 85.525 ± 0.006° |
| β | 86.634 ± 0.006° |
| γ | 69.545 ± 0.007° |
| Cell volume | 617.22 ± 0.08 Å3 |
| Cell temperature | 170.1 ± 0.2 K |
| Ambient diffraction temperature | 170.1 ± 0.2 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240093.cif 2240093.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240093.cif 2240093.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240093.cif 2240093.hkl |
| 125559 | 2014-10-19 | cif/ hkl/ Adding structures of 2240093 via cif-deposit CGI script. |
2240093.cif 2240093.hkl |
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Users of the data should acknowledge the original authors of the
structural data.