Information card for entry 2312596

Structure parameters

• Chemical name: Poly[diaqua[μ~5~-2,2'-(1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)diacetato]barium(II)]
• Formula: C14 H10 Ba N2 O10
• Calculated formula: C14 H10 Ba N2 O10
• Title of publication: A new three-dimensional barium(II) coordination polymer constructed from N,N'-bis(glycinyl)pyromellitic diimide: microwave-assisted synthesis, structure, Hirshfeld surface analysis and properties.
• Authors of publication: Ding, Xin Yu; Yu, Hai Yan; Zhang, Hong Tao; Wang, Xiao Long
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 7.3856 ± 0.0002 Å
• b: 8.408 ± 0.0002 Å
• c: 14.5603 ± 0.0004 Å
• α: 75.415 ± 0.001°
• β: 76.628 ± 0.001°
• γ: 68.377 ± 0.001°
• Cell volume: 803.76 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0205
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes