Information card for entry 4118583

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
• SMILES: O=P(OCC)(O)c1c2c3c(c(c1)P(=O)([O-])OCC)ccc1c3c(c(cc1P(=O)(O)OCC)P(=O)([O-])OCC)cc2.[Ba+2]
• 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: 20.18 ± 0.002 Å
• b: 21.212 ± 0.002 Å
• c: 8.3079 ± 0.0008 Å
• α: 90°
• β: 107.612 ± 0.006°
• γ: 90°
• Cell volume: 3389.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No