Information card for entry 4109563

Structure parameters

• Formula: C5 H3 N4 S4
• Calculated formula: C5 H3 N4 S4
• SMILES: S1SC2=NC3SS[N]C=3N(C2=N1)C
• Title of publication: An Alternating π-Stacked Bisdithiazolyl Radical Conductor
• Authors of publication: Alicea A. Leitch; Robert W. Reed; Craig M. Robertson; James F. Britten; Xueyang Yu; Richard A. Secco; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7903 - 7914
• a: 9.244 ± 0.002 Å
• b: 6.5344 ± 0.0017 Å
• c: 27.035 ± 0.007 Å
• α: 90°
• β: 90.004 ± 0.004°
• γ: 90°
• Cell volume: 1633 ± 0.7 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.193
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No