Information card for entry 2022257

Structure parameters

• Common name: Poly[(μ~2~-4-amino-2-methyl-5-methoxyazobenzene-2',4'-disulfonato)di-μ-aqua-diaquabarium(II)] dihydrate]
• Chemical name: Poly[[{μ~2~-4-[2-(4-amino-2-methyl-5-methoxyphenyl)diazen-1-yl]benzene-1,3-disulfonato}di-μ-aqua-diaquabarium(II)] dihydrate]
• Formula: C14 H25 Ba N3 O13 S2
• Calculated formula: C14 H25 Ba N3 O13 S2
• 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: 7.1293 ± 0.0004 Å
• b: 18.8368 ± 0.0011 Å
• c: 34.752 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4667 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes