Information card for entry 2022256

Structure parameters

• Chemical name: Hexaaquamagnesium bis{2-(4-amino-3-sulfonatophenyl)-1-(4-sulfonatophenyl)diazenium} octahydrate
• Formula: C24 H48 Mg N6 O26 S4
• Calculated formula: C24 H47.9988 Mg N6 O26 S4
• Title of publication: Structures of five salt forms of disulfonated monoazo dyes
• Authors of publication: Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 972 - 981
• a: 36.896 ± 0.003 Å
• b: 6.7806 ± 0.0004 Å
• c: 17.914 ± 0.0012 Å
• α: 90°
• β: 111.178 ± 0.009°
• γ: 90°
• Cell volume: 4179 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes