Information card for entry 2312042

Structure parameters

• Formula: C18 H18 Ba O16
• Calculated formula: C18 H18 Ba O16
• Title of publication: Efficient modulation of a barium metal-organic framework using amino acids.
• Authors of publication: Safari, Manije; Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 114 - 121
• a: 7.2781 ± 0.0003 Å
• b: 13.4581 ± 0.0004 Å
• c: 22.4129 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.33 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes