Information card for entry 4519494

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(nc2c1cc(OC(F)(F)F)cc2)N
• 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: 19.2771 ± 0.001 Å
• b: 8.1248 ± 0.0004 Å
• c: 11.7665 ± 0.0006 Å
• α: 90°
• β: 101.502 ± 0.003°
• γ: 90°
• Cell volume: 1805.89 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0813
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes