Information card for entry 4032474

Structure parameters

• Formula: C20 H8 N6 S3
• Calculated formula: C20 H8 N6 S3
• SMILES: s1nc2cc3c(cc2n1)C1c2cc4nsnc4cc2C3c2cc3nsnc3cc12
• 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: 11.515 ± 0.002 Å
• b: 13.218 ± 0.002 Å
• c: 11.683 ± 0.002 Å
• α: 90°
• β: 93.795 ± 0.005°
• γ: 90°
• Cell volume: 1774.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No