Information card for entry 2312464

Structure parameters

• Chemical name: Ammonium 4-(2-{4-[bis(2-hydroxyethyl)amino]phenyl}diazen-1-yl)benzenesulfonate monohydrate
• Formula: C16 H24 N4 O6 S
• Calculated formula: C16 H24 N4 O6 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: 8.4933 ± 0.0001 Å
• b: 13.0977 ± 0.0002 Å
• c: 17.1657 ± 0.0003 Å
• α: 90.97 ± 0.001°
• β: 103.18 ± 0.001°
• γ: 95.132 ± 0.001°
• Cell volume: 1850.43 ± 0.05 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: 0.0865
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No