Information card for entry 4032475

Structure parameters

• Formula: C6 N6 S3
• Calculated formula: C6 N6 S3
• SMILES: c12c3c(nsn3)c3c(c2nsn1)nsn3
• Title of publication: Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.
• Authors of publication: Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 14.218 ± 0.002 Å
• b: 3.651 ± 0.0007 Å
• c: 7.7954 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 404.66 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No