Information card for entry 2019437

Structure parameters

• Common name: 6,7-dicyano-1,3,5,2,4-trithiadiazepine
• Chemical name: 1,3,5,2,4-Trithiadiazepine-6,7-dicarbonitrile
• Formula: C4 N4 S3
• Calculated formula: C4 N4 S3
• SMILES: N#CC1SN=S=NSC=1C#N
• Title of publication: Three trithiadiazepines and a trithiatriazepine
• Authors of publication: Jones, Ray
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 60 - 66
• a: 3.897 ± 0.001 Å
• b: 16.881 ± 0.009 Å
• c: 10.91 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 717.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No