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Information card for entry 2242996
Preview
| Coordinates | 2242996.cif |
|---|---|
| Structure factors | 2242996.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate] |
|---|---|
| Formula | C31 H30 N2 O6 S2 |
| Calculated formula | C31 H30 N2 O6 S2 |
| Title of publication | 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations |
| Authors of publication | Duangthongyou, Tanwawan; Rattanakam, Ramida; Chainok, Kittipong; Suramitr, Songwut; Tuntulani, Thawatchai; Wannalerse, Boontana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 1079 - 1083 |
| a | 15.5072 ± 0.0006 Å |
| b | 12.3504 ± 0.0005 Å |
| c | 16.3017 ± 0.0005 Å |
| α | 90° |
| β | 114.868 ± 0.001° |
| γ | 90° |
| Cell volume | 2832.62 ± 0.18 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242996.cif 2242996.hkl |
| 216642 | 2019-06-29 | cif/ hkl/ Adding structures of 2242996 via cif-deposit CGI script. |
2242996.cif 2242996.hkl |
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Users of the data should acknowledge the original authors of the
structural data.