Information card for entry 2312462

Structure parameters

• Chemical name: Ammonium 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate dihydrate
• Formula: C12 H17 N3 O7 S
• Calculated formula: C12 H17 N3 O7 S
• Title of publication: Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.
• Authors of publication: Kennedy, Alan R.; Kirkhouse, Jennifer B. A.; McCarney, Karen M.; Puissegur, Olivier
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 3
• Pages of publication: 66 - 79
• a: 8.2876 ± 0.0001 Å
• b: 10.6404 ± 0.0001 Å
• c: 17.4834 ± 0.0003 Å
• α: 89.734 ± 0.001°
• β: 84.793 ± 0.001°
• γ: 86.146 ± 0.001°
• Cell volume: 1531.91 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No