Information card for entry 4109564

Structure parameters

• Formula: C5 H3 N4 S4
• Calculated formula: C5 H3 N4 S4
• SMILES: S1SC2=[N]=C3SSN=C3N(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: 6.5456 ± 0.0006 Å
• b: 9.2558 ± 0.0008 Å
• c: 27.04 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No