Information card for entry 2244049

Structure parameters

• Chemical name: 2-(Benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
• Formula: C14 H14 N2 S3
• Calculated formula: C14 H14 N2 S3
• SMILES: s1c(nc2ccccc12)C(=C(SCC)SCC)C#N
• Title of publication: Crystal structure of 2-(benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile
• Authors of publication: Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Gad, Nagwa M.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• a: 10.0771 ± 0.0003 Å
• b: 16.0292 ± 0.0005 Å
• c: 17.8768 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2887.6 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes