Information card for entry 7104885

Structure parameters

• Formula: C8 H3 F4 N2 S2
• Calculated formula: C8 H3 F4 N2 S2
• SMILES: Fc1cc(C2=NSS[N]2)ccc1C(F)(F)F
• Title of publication: Small molecule fixation by a dithiadiazolyl radical: X-ray crystal structures of (CF3C6H3FCNSSN)2and (CF3C6H3FCNSSN)2˙G (G = N2, Ar, CO2and SO2)
• Authors of publication: Clarke, Caroline S.; Haynes, Delia A.; Rawson, Jeremy M.; Bond, Andrew D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2774 - 2775
• a: 10.6611 ± 0.0006 Å
• b: 11.6471 ± 0.0005 Å
• c: 16.0947 ± 0.0005 Å
• α: 75.318 ± 0.003°
• β: 79.351 ± 0.003°
• γ: 89.511 ± 0.002°
• Cell volume: 1898.4 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0712
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No