Information card for entry 7211640

Structure parameters

• Chemical name: 2,6-difluoro-1,2,3,5-dithiadiazolyl
• Formula: C7 H3 F2 N2 S2
• Calculated formula: C7 H3 F2 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: 30.168 ± 0.001 Å
• b: 30.168 ± 0.001 Å
• c: 7.1749 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6529.9 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No