Information card for entry 2021713

Structure parameters

• Chemical name: Poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium] monohydrate]
• Formula: C4 H8 Ba O8
• Calculated formula: C4 H8 Ba O8
• SMILES: C1(=C([O-])C(=O)C1=O)[O-].[Ba]([OH2])([OH2])[OH2].O
• Title of publication: New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i> cytotoxicity studies
• Authors of publication: Priya Vadhana, K. T.; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 6.8216 ± 0.0001 Å
• b: 8.1815 ± 0.0001 Å
• c: 8.8083 ± 0.0001 Å
• α: 95.146 ± 0.008°
• β: 106.652 ± 0.008°
• γ: 108.317 ± 0.007°
• Cell volume: 438.3 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes