Information card for entry 2240570

Structure parameters

• Chemical name: Poly[μ~2~-aqua-aqua(m~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-μ~4~-oxalato-barium(II)]
• Formula: C12 H10 Ba2 N4 O20
• Calculated formula: C12 H10 Ba2 N4 O20
• SMILES: C1(=O)C([O-])=C(C(=O)C(=O)N1)N(=O)=O.[O-]C(=O)C(=O)[O-].[Ba+2].O.O.C1(=O)C([O-])=C(C(=O)C(=O)N1)N(=O)=O.O.[Ba+2].O
• Title of publication: Crystal structure of poly[μ~2~-aqua-aqua(μ~2~-4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olato)hemi-μ~4~-oxalato-barium(II)]
• Authors of publication: Alabada, Rusul; Kovalchukova, Olga; Polyakova, Irina; Strashnova, Svetlana; Sergienko, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 459 - 462
• a: 10.3283 ± 0.0011 Å
• b: 7.9868 ± 0.0008 Å
• c: 13.076 ± 0.0014 Å
• α: 90°
• β: 96.419 ± 0.002°
• γ: 90°
• Cell volume: 1071.88 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes