Information card for entry 4103904

Structure parameters

• Formula: C44 H66 Cu2 N6 O20
• Calculated formula: C26 H6 Cu2 O10.28
• 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: 18.852 ± 0.003 Å
• b: 18.852 ± 0.003 Å
• c: 27.417 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9744 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.864 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No