Information card for entry 1574770

Structure parameters

• Chemical name: 2-Amino-6-nitro-1,3-benzothiazol-3-ium 3-carboxy-4-hydroxybenzene-1-sulfonate
• Formula: C14 H11 N3 O8 S2
• Calculated formula: C14 H11 N3 O8 S2
• Title of publication: 2-Amino-6-nitro-1,3-benzothiazol-3-ium 3-carboxy-4-hydroxybenzene-1-sulfonate
• Authors of publication: Tsemeugne, Joseph; Djossu, Didier Forest Kouganou; Schollmeyer, Dieter; Mkounga, Pierre
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 5
• Pages of publication: x250478
• a: 7.8421 ± 0.0003 Å
• b: 12.3037 ± 0.0005 Å
• c: 16.0821 ± 0.0006 Å
• α: 90°
• β: 96.081 ± 0.003°
• γ: 90°
• Cell volume: 1542.98 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No