Information card for entry 2231412

Structure parameters

• Chemical name: 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl
• Formula: C8 H6 Cl N2 S2
• Calculated formula: C8 H6 Cl N2 S2
• SMILES: S1S[N]C(=N1)c1ccc(c(Cl)c1)C
• Title of publication: The 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl radical
• Authors of publication: Cole, Jacqueline M.; Aherne, Christine M.; Howard, Judith A. K.; Banister, Arthur J.; Waddell, Paul G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2514
• a: 5.937 ± 0.003 Å
• b: 13.407 ± 0.003 Å
• c: 11.573 ± 0.003 Å
• α: 90°
• β: 95.87 ± 0.04°
• γ: 90°
• Cell volume: 916.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes