Information card for entry 2226622

Structure parameters

• Chemical name: Poly[μ~6~-pyridine-2,4-dicarboxylato-barium]
• Formula: C7 H3 Ba N O4
• Calculated formula: C7 H3 Ba N O4
• SMILES: [Ba+2].n1c(cc(cc1)C(=O)[O-])C(=O)[O-]
• Title of publication: Poly[μ~6~-pyridine-2,4-dicarboxylato-barium]
• Authors of publication: Shuai, Qi; Zhao, Xiao-Nong; Zhao, Li; Hu, Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m832
• a: 11.757 ± 0.0011 Å
• b: 7.2121 ± 0.0007 Å
• c: 17.4547 ± 0.0016 Å
• α: 90°
• β: 93.471 ± 0.001°
• γ: 90°
• Cell volume: 1477.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes