Information card for entry 1519282

Structure parameters

• Formula: C9 H9 N3 O2 S2
• Calculated formula: C9 H9 N3 O2 S2
• SMILES: S1C(=NS(=O)(=O)c2ccccc2)NN=C1C
• Title of publication: N-(5-Methyl-3H-[1,3,4]thiadiazol-2-ylidene)-benzenesulfonamide
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 190
• a: 6.5117 ± 0.0013 Å
• b: 7.9405 ± 0.0016 Å
• c: 11.213 ± 0.002 Å
• α: 75.67 ± 0.03°
• β: 86.6 ± 0.03°
• γ: 75.93 ± 0.03°
• Cell volume: 544.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No