Information card for entry 2022255

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaquacalcium(II)]-μ-2-(4-amino-3-sulfonatophenyl)-\ 1-(4-sulfonatophenyl)diazenium] dihydrate]
• Formula: C12 H18 N3 Na O10 S2
• Calculated formula: C12 H18 N3 Na O10 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: 13.9454 ± 0.0018 Å
• b: 19.517 ± 0.003 Å
• c: 6.9014 ± 0.0009 Å
• α: 90°
• β: 93.838 ± 0.002°
• γ: 90°
• Cell volume: 1874.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.6775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes