Information card for entry 2204107

Structure parameters

• Common name: Methylene blue nitrate dihydrate
• Chemical name: 3,7-Bis(dimethylamino)phenothiazin-5-ium nitrate dihydrate
• Formula: C16 H22 N4 O5 S
• Calculated formula: C16 H22 N4 O5 S
• SMILES: C1=CC(=[N+](C)C)C=C2Sc3cc(N(C)C)ccc3N=C12.N(=O)(=O)[O-].O.O
• Title of publication: 3,7-Bis(dimethylamino)phenothiazin-5-ium nitrate dihydrate
• Authors of publication: Savaridasson Jose Kavitha; Mani Mohan Raj; Krishnaswamy Panchanatheswaran; Daniel E. Lynch
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1366 - o1368
• a: 7.6985 ± 0.0003 Å
• b: 10.9638 ± 0.0003 Å
• c: 11.3244 ± 0.0004 Å
• α: 87.081 ± 0.002°
• β: 76.032 ± 0.002°
• γ: 73.524 ± 0.002°
• Cell volume: 889.33 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No