Information card for entry 2108026

Structure parameters

• Common name: tricyano-1,4-dithiino[c]-isothiazole
• Chemical name: tricyano-1,4-dithiino[c]-isothiazole
• Formula: C8 N4 S3
• Calculated formula: C8 N4 S3
• SMILES: S1C(=C(Sc2c(snc12)C#N)C#N)C#N
• Title of publication: Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[<i>c</i>]-isothiazole
• Authors of publication: Curtis, Farren; Wang, Xiaopeng; Marom, Noa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 562 - 570
• a: 11.947 ± 0.002 Å
• b: 6.696 ± 0.001 Å
• c: 12.598 ± 0.003 Å
• α: 90°
• β: 108.6 ± 0.03°
• γ: 90°
• Cell volume: 955.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No