Information card for entry 4118582

Structure parameters

• Common name: Barium 1,3,6,8-Pyrenetetrakisphosphonatemonoethylester
• Chemical name: Barium 1,3,6,8-Pyrenetetrakisphosphonatemonoethylester
• Formula: C24 H26 Ba O12 P4
• Calculated formula: C24 H26 Ba O12 P4
• Title of publication: Enhancing Water Stability of Metal-Organic Frameworks via Phosphonate Monoester Linkers
• Authors of publication: Jared M. Taylor; Ramanathan Vaidhyanathan; Simon S. Iremonger; George K. H. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14338 - 14340
• a: 19.92 ± 0.0006 Å
• b: 21.47 ± 0.0008 Å
• c: 8.248 ± 0.0003 Å
• α: 90°
• β: 107.608 ± 0.0019°
• γ: 90°
• Cell volume: 3362.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No