Information card for entry 2217824

Structure parameters

• Chemical name: Poly[tetraaquabis(μ~2~-2,4,6-trinitrophenolato)barium(II)]
• Formula: C12 H12 Ba N6 O18
• Calculated formula: C12 H12 Ba N6 O18
• SMILES: [Ba]([OH2])([OH2])([OH2])[OH2].O=N(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)[O-].O=N(=O)c1cc(cc(c1[O-])N(=O)=O)N(=O)=O
• Title of publication: Poly[tetraaquabis(μ~2~-2,4,6-trinitrophenolato)barium(II)]
• Authors of publication: Vesta, C.; Uthrakumar, R.; Jerome Das, S.; Varghese, Babu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: m451 - m452
• a: 11.6765 ± 0.0004 Å
• b: 6.6878 ± 0.0002 Å
• c: 27.0324 ± 0.0009 Å
• α: 90°
• β: 95.608 ± 0.002°
• γ: 90°
• Cell volume: 2100.86 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes