Information card for entry 2213495

Structure parameters

• Chemical name: Poly[triaquatri-μ-hippurato-hippuratodibarium]
• Formula: C18 H19 Ba N2 O7.5
• Calculated formula: C18 H19 Ba N2 O7.5
• SMILES: [Ba+2].[O-]C(=O)CNC(=O)c1ccccc1.C(=O)(CNC(=O)c1ccccc1)[O-].O.O
• Title of publication: Poly[triaquatri-μ-hippurato-hippuratodibarium]
• Authors of publication: S. Natarajan; S. A. Martin Britto Dhas; J. Suresh; R. V. Krishnakumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1408 - m1410
• a: 8.6447 ± 0.0007 Å
• b: 11.0825 ± 0.0004 Å
• c: 21.0332 ± 0.0009 Å
• α: 75.974 ± 0.008°
• β: 88.987 ± 0.009°
• γ: 84.435 ± 0.006°
• Cell volume: 1945.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes