Information card for entry 2022254

Structure parameters

• Common name: <i>catena</i>-Poly[[tetraaquacalcium(II)]-μ-azobenzene-3,3'-disulfonato]
• Chemical name: <i>catena</i>-Poly[[tetraaquacalcium(II)]-μ-3,3'-(diazane-1,2-diyl)bis(benzenesulfonato)]
• Formula: C12 H16 Ca N2 O10 S2
• Calculated formula: C12 H16 Ca N2 O10 S2
• SMILES: [Ca]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc(ccc1)/N=N/c1cc(ccc1)S(=O)(=O)O[Ca]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc(ccc1)/N=N/c1cc(ccc1)S(=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: 6.3875 ± 0.0002 Å
• b: 6.747 ± 0.0002 Å
• c: 11.303 ± 0.0005 Å
• α: 94.289 ± 0.002°
• β: 103.16 ± 0.002°
• γ: 108.456 ± 0.002°
• Cell volume: 444.21 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes