Information card for entry 4519497

Structure parameters

• Common name: Riluzole
• Chemical name: 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
• Formula: C8 H5 F3 N2 O S
• Calculated formula: C8 H5 F3 N2 O S
• SMILES: s1c(N)nc2c1cc(OC(F)(F)F)cc2
• Title of publication: Hiding in Plain Sight: Polymorphs of Riluzole
• Authors of publication: Rahman Al Ahmad, Abdel; Maris, Thierry; Wuest, James D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2025
• Journal volume: 25
• Pages of publication: 3029 - 3036
• a: 8.2283 ± 0.0009 Å
• b: 11.9364 ± 0.0012 Å
• c: 20.077 ± 0.002 Å
• α: 78.167 ± 0.006°
• β: 85.378 ± 0.006°
• γ: 89.544 ± 0.007°
• Cell volume: 1923.6 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1519
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes