Information card for entry 2312463

Structure parameters

• Chemical name: Ammonium 4-[2-(4-aminophenyl)diazen-1-yl]benzenesulfonate sesquihydrate
• Formula: C12 H17 N4 O4.5 S
• Calculated formula: C12 H17 N4 O4.5 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: 35.1636 ± 0.0015 Å
• b: 7.8905 ± 0.0003 Å
• c: 10.4972 ± 0.0005 Å
• α: 90°
• β: 100.091 ± 0.002°
• γ: 90°
• Cell volume: 2867.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No