Information card for entry 2016872

Structure parameters

• Chemical name: Poly[[aqua(2,2-dimethylmalonato)barium(II)] 2,2-dimethylmalonic acid solvate]
• Formula: C10 H16 Ba O9
• Calculated formula: C10 H16 Ba O9
• SMILES: [Ba+2].[O-]C(=O)C(C(=O)[O-])(C)C.O.OC(=O)C(C(=O)O)(C)C
• Title of publication: Poly[[aqua(μ-2,2-dimethylmalonato)barium(II)] 2,2-dimethylmalonic acid solvate]
• Authors of publication: Guo, Ming-Lin; Guo, Chen-Hu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m398 - m400
• a: 17.3 ± 0.003 Å
• b: 8.6107 ± 0.0017 Å
• c: 9.6027 ± 0.0019 Å
• α: 90°
• β: 92.41 ± 0.03°
• γ: 90°
• Cell volume: 1429.2 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes