Information card for entry 7228525

Structure parameters

• Chemical name: 4-[3-(trifluoromethyl)phenyl]-3H-1,2,3,5-Dithiadiazol-3-yl
• Formula: C8 H4 F3 N2 S2
• Calculated formula: C8 H4 F3 N2 S2
• SMILES: S1S[N]C(=N1)c1cc(ccc1)C(F)(F)F
• Title of publication: High Z’ structures of 1,2,3,5-dithiadiazolyls and of 1,2,3,5-diselenadiazolyls containing the first structurally characterized monomeric diselenadiazolyls
• Authors of publication: Boeré, René; Hill, Nathan D. D.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.12511 ± 0.00016 Å
• b: 16.8803 ± 0.0004 Å
• c: 24.7194 ± 0.0005 Å
• α: 108.455 ± 0.002°
• β: 91.6884 ± 0.0017°
• γ: 98.597 ± 0.002°
• Cell volume: 2779.15 ± 0.11 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No