Information card for entry 2022650

Structure parameters

• Chemical name: 4-Bromo-<i>N</i>-(5,6-diphenyl-2<i>H</i>-1,2,4-triazin-3-ylidene)benzenesulfonamide
• Formula: C21 H15 Br N4 O2 S
• Calculated formula: C21 H15 Br N4 O2 S
• Title of publication: Synthesis, structure and sulfonamide–sulfonimide tautomerism of sulfonamide–1,2,4-triazine derivatives
• Authors of publication: Branowska, Danuta; Wysocki, Waldemar; Wolińska, Ewa; Koc, Karolina; Stańska, Katarzyna; Mirosław, Barbara; Karczmarzyk, Zbigniew
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 5.781 ± 0.002 Å
• b: 12.717 ± 0.002 Å
• c: 14.655 ± 0.003 Å
• α: 67.751 ± 0.018°
• β: 78.78 ± 0.03°
• γ: 82.94 ± 0.02°
• Cell volume: 976.7 ± 0.4 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes