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Information card for entry 2242478
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| Coordinates | 2242478.cif |
|---|---|
| Structure factors | 2242478.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,7-Bis(dimethylamino)-phenothiazin-5-ium chloride dihydrate |
|---|---|
| Formula | C16 H22 Cl N3 O2 S |
| Calculated formula | C16 H22 Cl N3 O2 S |
| SMILES | [s+]1c2c(nc3c1cc(N(C)C)cc3)ccc(N(C)C)c2.[Cl-].O.O |
| 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 | 15.13 ± 0.002 Å |
| b | 15.7219 ± 0.0019 Å |
| c | 7.1203 ± 0.0012 Å |
| α | 90° |
| β | 90.6 ± 0.008° |
| γ | 90° |
| Cell volume | 1693.6 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200.02 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.2378 |
| Weighted residual factors for all reflections included in the refinement | 0.2713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242478.cif 2242478.hkl |
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Users of the data should acknowledge the original authors of the
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