Information card for entry 2242478

Structure parameters

• 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 ų
• 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