Information card for entry 2231928

Structure parameters

• Chemical name: Poly[(μ~5~-5-aminoisophthalato)aquabarium]
• Formula: C8 H7 Ba N O5
• Calculated formula: C8 H7 Ba N O5
• SMILES: [Ba+2].[O-]C(=O)c1cc(cc(N)c1)C(=O)[O-].O
• Title of publication: Poly[(μ~5~-5-aminoisophthalato)aquabarium]
• Authors of publication: Wu, Cheng-You; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1413
• a: 7.7621 ± 0.0001 Å
• b: 7.9652 ± 0.0001 Å
• c: 8.3416 ± 0.0001 Å
• α: 79.618 ± 0.001°
• β: 65.574 ± 0.001°
• γ: 83.575 ± 0.001°
• Cell volume: 461.483 ± 0.011 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: 0.0154
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes