Information card for entry 7211643

Structure parameters

• Chemical name: 2,3,6-trifluoro-1,2,3,5-dithiadiazolyl
• Formula: C7 H2 F3 N2 S2
• Calculated formula: C7 H2 F3 N2 S2
• Title of publication: The effect of fluorinated aryl substituents on the crystal structures of 1,2,3,5-dithiadiazolyl radicals
• Authors of publication: Clarke, Caroline S.; Haynes, Delia A.; Smith, J. Nicholas B.; Batsanov, Andrei S.; Howard, Judith A. K.; Pascu, Sofia I.; Rawson, Jeremy M.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 172
• a: 30.483 ± 0.002 Å
• b: 30.483 ± 0.002 Å
• c: 7.117 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6613.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No