Information card for entry 4002878

Structure parameters

• Formula: C56 H52 Cu3 O18 P6
• Calculated formula: C56 H52 Cu3 O18 P6
• Title of publication: Computational and Experimental Assessment of CO2 Uptake in Phosphonate Monoester Metal‒Organic Frameworks
• Authors of publication: Gelfand, Benjamin S.; Huynh, Racheal P. S.; Collins, Sean P.; Woo, Tom K.; Shimizu, George K. H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 10469
• a: 5.0813 ± 0.0001 Å
• b: 15.1585 ± 0.0003 Å
• c: 29.3246 ± 0.0007 Å
• α: 83.882 ± 0.001°
• β: 85.728 ± 0.001°
• γ: 82.705 ± 0.002°
• Cell volume: 2223.42 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1283
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No