Information card for entry 7214066

Structure parameters

• Formula: C17 H17 F3 N2 S
• Calculated formula: C17 H17 F3 N2 S
• SMILES: C(=N\c1c(SCCC)ccc(c1)C(F)(F)F)(N)/c1ccccc1
• Title of publication: Syntheses of, and structural studies on, benzo-fused 1,2,4-thiadiazines
• Authors of publication: Clark, Ewan R.; Hayward, John J.; Leontowicz, Bryce J.; Eisler, Dana J.; Rawson, Jeremy M.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1755
• a: 9.359 ± 0.003 Å
• b: 19.512 ± 0.006 Å
• c: 18.547 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3386.9 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No