Information card for entry 7226186

Structure parameters

• Chemical name: 4-perfluoropyridyl-1,2,3,5-dithiadiazolyl
• Formula: C6 F4 N3 S2
• Calculated formula: C6 F4 N3 S2
• SMILES: S1S[N]C(=N1)c1c(F)c(F)nc(F)c1F
• Title of publication: Experimental and theoretical charge density assessments for the 4-perfluoropyridyl- and 4-perflurophenyl-1,2,3,5-dithiadiazolyl radicals
• Authors of publication: Domagała, Sławomir; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7116
• a: 17.781 ± 0.0019 Å
• b: 9.6259 ± 0.001 Å
• c: 11.3461 ± 0.0012 Å
• α: 90°
• β: 125.714 ± 0.002°
• γ: 90°
• Cell volume: 1576.8 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0133
• Weighted residual factors for significantly intense reflections: 0.0174
• Weighted residual factors for all reflections included in the refinement: 0.0177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No