Information card for entry 2017650

Structure parameters

• Chemical name: 4-(2,6-difluorophenyl)-1,2,3,5-dithiadiazolyl
• Formula: C7 H3 F2 N2 S2
• Calculated formula: C7 H3 F2 N2 S2
• SMILES: S1S[N]C(=N1)c1c(F)cccc1F
• Title of publication: A third polymorph of 4-(2,6-difluorophenyl)-1,2,3,5-dithiadiazolyl
• Authors of publication: Fatila, Elisabeth M.; Jennings, Michael C.; Goodreid, Jordan; Preuss, Kathryn E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o260 - o264
• a: 10.3839 ± 0.0005 Å
• b: 7.9745 ± 0.0003 Å
• c: 20.5463 ± 0.0008 Å
• α: 90°
• β: 109.846 ± 0.002°
• γ: 90°
• Cell volume: 1600.32 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes