Information card for entry 4103900

Structure parameters

• Formula: C74 H70 Cu4 N2 O28
• Calculated formula: C66 H12 Cu4 O20
• Title of publication: High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites
• Authors of publication: Xiang Lin; Irvin Telepeni; Alexander J. Blake; Anne Dailly; Craig M. Brown; Jason M. Simmons; Marco Zoppi; Gavin S. Walker; K. Mark Thomas; Timothy J. Mays; Peter Hubberstey; Neil R. Champness; Martin Schröder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2159 - 2171
• a: 18.348 ± 0.001 Å
• b: 18.348 ± 0.001 Å
• c: 65.094 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18977.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.196
• Residual factor for significantly intense reflections: 0.132
• Weighted residual factors for significantly intense reflections: 0.372
• Weighted residual factors for all reflections included in the refinement: 0.402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.6907 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No