Information card for entry 2213492

Structure parameters

• Chemical name: Bis(μ-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2- olato)barium(II)]
• Formula: C20 H24 Ba2 N12 O28
• Calculated formula: C20 H24 Ba2 N12 O28
• SMILES: [Ba]12([OH2])([OH2])([OH2])([OH2])[O](c3c(cc(c[n]13)N(=O)=O)N(=O)=O)[Ba]1([OH2])([OH2])([OH2])([OH2])[O]2c2c(cc(c[n]12)N(=O)=O)N(=O)=O.c1([O-])c(cc(N(=O)=O)cn1)N(=O)=O.c1([O-])c(cc(N(=O)=O)cn1)N(=O)=O
• Title of publication: Bis(μ-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2-olato)barium(II)]
• Authors of publication: Dong-Dong Li; Jiang-Bo She; Guo-Fang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1302 - m1304
• a: 8.2036 ± 0.0008 Å
• b: 10.6875 ± 0.0011 Å
• c: 10.8308 ± 0.0011 Å
• α: 93.15 ± 0.001°
• β: 92.219 ± 0.001°
• γ: 96.027 ± 0.001°
• Cell volume: 941.98 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes