Information card for entry 4519504

Structure parameters

• Chemical name: 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine : 6-methoxy-1,3-benzothiazol-2-amine 0.55 : 0.45
• Formula: C8 H6.34 F1.66 N2 O S
• Calculated formula: C8 H6.3365 F1.6635 N2 O S
• Title of publication: ArOCF3, ArOCHF2, ArOCH2F, and ArOCH3: What the F Does to Control the Crystallization of Riluzole and Analogous Fluoromethyl Ethers
• Authors of publication: Abdel Rahman Al Ahmad; Thierry Maris; James D. Wuest
• Journal of publication: Crystal growth & Design
• Year of publication: 2025
• Journal volume: 25
• Pages of publication: 6408 - 6420
• a: 11.3565 ± 0.0004 Å
• b: 8.0773 ± 0.0003 Å
• c: 38.0249 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3488 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes