Information card for entry 2200211

Structure parameters

• Common name: pyrazinotetrathiafulvalene
• Chemical name: 2-(1,3-dithiol-2-ylidene)-2,3-dihydro-1,3-dithia-4,7-diazaindene
• Formula: C8 H4 N2 S4
• Calculated formula: C8 H4 N2 S4
• SMILES: S1C(=[S]C=C1)C1=[S]c2nccnc2S1
• Title of publication: Tetrathiafulvalene with a fused pyrazine ring
• Authors of publication: Tomura, Masaaki; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o307 - o308
• a: 8.481 ± 0.002 Å
• b: 9.1928 ± 0.0009 Å
• c: 12.898 ± 0.0014 Å
• α: 90°
• β: 96.89 ± 0.02°
• γ: 90°
• Cell volume: 998.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2738
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes