Information card for entry 1546691

Structure parameters

• Chemical name: 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile
• Formula: C7 N4 S3
• Calculated formula: C7 N4 S3
• SMILES: S=C1Sc2nc(c(nc2S1)C#N)C#N
• Title of publication: 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile
• Authors of publication: Tomura, Masaaki
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171023
• a: 6.1657 ± 0.0015 Å
• b: 7.0875 ± 0.0019 Å
• c: 20.883 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes