Information card for entry 7111255

Structure parameters

• Formula: C6 H4 N3 S4
• Calculated formula: C6 H4 N3 S4
• SMILES: S1Sc2c(=N1)n(c1[N]SSc1c2)C
• Title of publication: Structure???property trends in ??-stacked dithiazolo-dithiazolyl conductors
• Authors of publication: Beer, Leanne; Brusso, Jaclyn L.; Cordes, A. Wallace; Godde, Erika; Haddon, Robert C.; Itkis, Mikhail E.; Oakley, Richard T.; Reed, Robert W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 21
• Pages of publication: 2562
• a: 3.9626 ± 0.001 Å
• b: 11.962 ± 0.003 Å
• c: 18.262 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 865.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No