Information card for entry 2208801

Structure parameters

• Chemical name: Poly[μ~4~-isonicotinato-μ~3~-nitrato-barium(II)]
• Formula: C6 H4 Ba N2 O5
• Calculated formula: C6 H4 Ba N2 O5
• SMILES: [Ba+2].[O-]C(=O)c1ccncc1.[O-]N(=O)=O
• Title of publication: Poly[μ~4~-isonicotinato-μ~3~-nitrato-barium(II)]
• Authors of publication: Schuy, Andrea; Ruschewitz, Uwe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m992 - m993
• a: 5.6416 ± 0.001 Å
• b: 8.0487 ± 0.0015 Å
• c: 9.7998 ± 0.0018 Å
• α: 93.525 ± 0.015°
• β: 106.058 ± 0.014°
• γ: 96.254 ± 0.015°
• Cell volume: 423.12 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes