Information card for entry 2021694

Structure parameters

• Chemical name: 2-Amino-6-(trifluoromethoxy)-1,3-benzothiazol-3-ium chloride
• Formula: C8 H6 Cl F3 N2 O S
• Calculated formula: C8 H6 Cl F3 N2 O S
• SMILES: s1c2c([nH+]c1N)ccc(OC(F)(F)F)c2.[Cl-]
• Title of publication: Crystal structure analysis of the biologically active drug molecule riluzole and riluzolium chloride
• Authors of publication: Mondal, Pradip Kumar; T, Athulbabu; Rao, Varun; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1084
• a: 15.737 ± 0.008 Å
• b: 8.526 ± 0.004 Å
• c: 7.761 ± 0.004 Å
• α: 90°
• β: 100.45 ± 0.02°
• γ: 90°
• Cell volume: 1024 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes