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Information card for entry 2242479
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| Coordinates | 2242479.cif |
|---|---|
| Structure factors | 2242479.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,7-Bis(dimethylamino)phenothiazinium bisulfite |
|---|---|
| Formula | C16 H19 N3 O4 S2 |
| Calculated formula | C16 H19 N3 O4 S2 |
| SMILES | S(=O)(=O)(O)[O-].[s+]1c2c(nc3c1cc(N(C)C)cc3)ccc(N(C)C)c2 |
| Title of publication | Hydrogen bonds and π‒π interactions in two new crystalline phases of methylene blue |
| Authors of publication | Canossa, Stefano; Predieri, Giovanni; Graiff, Claudia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 587 - 593 |
| a | 7.867 ± 0.01 Å |
| b | 14.101 ± 0.01 Å |
| c | 15.027 ± 0.01 Å |
| α | 90° |
| β | 90.348 ± 0.01° |
| γ | 90° |
| Cell volume | 1667 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.15 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207564 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242478, 2242479 via cif-deposit CGI script. |
2242479.cif 2242479.hkl |
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