Information card for entry 7113485

Structure parameters

• Formula: C8 H3 F4 N2 S2
• Calculated formula: C8 H3 F4 N2 S2
• SMILES: S1S[N]C(=N1)c1ccc(c(F)c1)C(F)(F)F
• Title of publication: Small molecule fixation by a dithiadiazolyl radical: X-ray crystal structures of (CF3C6H3FCNSSN)2and (CF3C6H3FCNSSN)2˙G (G = N2, Ar, CO2and SO2)
• Authors of publication: Clarke, Caroline S.; Haynes, Delia A.; Rawson, Jeremy M.; Bond, Andrew D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2774 - 2775
• a: 17.1277 ± 0.0007 Å
• b: 23.2356 ± 0.001 Å
• c: 10.6532 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4239.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104887
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No