Information card for entry 2022253

Structure parameters

• Common name: Poly[di-μ-aqua-diaqua(μ~4~-azobenzene-3,3'-disulfonato)disodium(I)]
• Chemical name: Poly[di-μ-aqua-diaqua[μ~4~-3,3'-(diazane-1,2-diyl)bis(benzenesulfonato)]disodium(I)]
• Formula: C12 H16 N2 Na2 O10 S2
• Calculated formula: C12 H16 N2 Na2 O10 S2
• SMILES: c1(cc(ccc1)/N=N/c1cc(ccc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].O.O.O.O
• 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: 21.2141 ± 0.0009 Å
• b: 5.537 ± 0.0003 Å
• c: 15.3045 ± 0.0008 Å
• α: 90°
• β: 90.31 ± 0.002°
• γ: 90°
• Cell volume: 1797.68 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes