Information card for entry 2217945

Structure parameters

• Chemical name: Poly[[μ~2~-aqua-aqua(μ~3~-3,5-dinitrosalicylato)barium(II)] monohydrate]
• Formula: C7 H8 Ba N2 O10
• Calculated formula: C7 H8 Ba N2 O10
• SMILES: [Ba+2].[O-]c1c(C(=O)[O-])cc(N(=O)=O)cc1N(=O)=O.O.O.O
• Title of publication: Poly[[μ~2~-aqua-aqua(μ~3~-3,5-dinitrosalicylato)barium(II)] monohydrate]
• Authors of publication: Song, Wen-Dong; Fan, Run-Zhen; Gu, Chang-Sheng; Hao, Xiao-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m551
• a: 11.9649 ± 0.0006 Å
• b: 4.1866 ± 0.0002 Å
• c: 26.121 ± 0.001 Å
• α: 90°
• β: 109.332 ± 0.003°
• γ: 90°
• Cell volume: 1234.68 ± 0.1 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: 0.0282
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes