Information card for entry 2020883

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquacalcium(II)]-bis(μ~2~-2-hydroxybenzoato)]
• Formula: C14 H14 Ca O8
• Calculated formula: C14 H14 Ca O8
• SMILES: [Ca+2].Oc1ccccc1C(=O)[O-].O.Oc1ccccc1C(=O)[O-].O
• Title of publication: Mixed Ca/Sr salt forms of salicylic acid: tuning structure and aqueous solubility
• Authors of publication: Allan, Pamela; Arlin, Jean-Baptiste; Kennedy, Alan R.; Walls, Aiden
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• a: 16.4233 ± 0.0014 Å
• b: 11.5002 ± 0.0009 Å
• c: 7.6203 ± 0.0006 Å
• α: 90°
• β: 91.914 ± 0.007°
• γ: 90°
• Cell volume: 1438.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes