Information card for entry 4125400

Structure parameters

• Formula: C8 F4 N3 S2
• Calculated formula: C8 F4 N3 S2
• SMILES: S1S[N]C(=N1)c1c(F)c(F)c(c(F)c1F)C#N
• Title of publication: Studies on a "Disappearing Polymorph": Thermal and Magnetic Characterization of α-p-NCC6F4CNSSN(•).
• Authors of publication: Beldjoudi, Yassine; Arauzo, Ana; Palacio, Fernando; Pilkington, Melanie; Rawson, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 51
• Pages of publication: 16779 - 16786
• a: 7.755 ± 0.008 Å
• b: 8.128 ± 0.012 Å
• c: 9.746 ± 0.015 Å
• α: 65.67 ± 0.11°
• β: 67.56 ± 0.09°
• γ: 67.47 ± 0.08°
• Cell volume: 498.4 ± 1.3 ų
• Cell temperature: 343 ± 2 K
• Ambient diffraction temperature: 343 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No