Information card for entry 2238211

Structure parameters

• Chemical name: Poly[[pentaaquabis(μ~3~-hydrogen squarato)barium] monohydrate]
• Formula: C8 H14 Ba O14
• Calculated formula: C8 H14 Ba O14
• SMILES: [Ba]([OH2])([OH2])([OH2])([OH2])([OH2])(OC1=C(C(=O)C1=O)O)OC1=C(O)C(=O)C1=[O][Ba]([OH2])([OH2])([OH2])([OH2])([OH2])(OC1=C(C(=O)C1=O)O)OC1=C(O)C(=O)C1=[O].O.O
• Title of publication: Poly[[pentaaquabis(μ~3~-hydrogen squarato)barium] monohydrate]
• Authors of publication: Trifa, Chahrazed; Bouhali, Amira; Bouacida, Sofiane; Boudaren, Chaouki; Merazig, Hocine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m366 - m367
• a: 11.1522 ± 0.0011 Å
• b: 9.0268 ± 0.0008 Å
• c: 14.3025 ± 0.0014 Å
• α: 90°
• β: 94.009 ± 0.005°
• γ: 90°
• Cell volume: 1436.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0132
• Residual factor for significantly intense reflections: 0.0125
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes