Information card for entry 2312465

Structure parameters

• Chemical name: Ammonium 3-{2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonate
• Formula: C12 H13 N3 O4 S
• Calculated formula: C12 H13 N3 O4 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: 12.6592 ± 0.0003 Å
• b: 28.3597 ± 0.0007 Å
• c: 7.1268 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2558.6 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No