Information card for entry 7248910

Structure parameters

• Chemical name: 5-phenyl-2-(phenylamino)-6H-1,3,4-thiadiazin-3-ium
• Formula: C15 H14 Br N3 S
• Calculated formula: C15 H14 Br N3 S
• Title of publication: Convenient synthesis and X-ray determination of 2-amino-6H-1,3,4-thiadiazin-3-ium bromides endowed with antiproliferative activity
• Authors of publication: Tawfeek, Hendawy N.; Abdelmoez, Alshaimaa; Dahlous, Kholood A.; Youssif, Bahaa G. M.; Bräse, Stefan; Rissanen, Kari; Nieger, Martin; El-Sheref, Essmat M.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 17866 - 17876
• a: 8.9077 ± 0.0001 Å
• b: 9.1847 ± 0.0001 Å
• c: 18.1367 ± 0.0002 Å
• α: 90°
• β: 93.364 ± 0.001°
• γ: 90°
• Cell volume: 1481.29 ± 0.03 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No