Information card for entry 2242479

Structure parameters

• 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 ų
• 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