Information card for entry 4109099

Structure parameters

• Common name: MOF-HTB
• Formula: C108 H48 Cu6 N28 O30
• Calculated formula: C109.5 H48 Cu6 N28 O30
• Title of publication: Framework-Catenation Isomerism in Metal-Organic Frameworks and Its Impact on Hydrogen Uptake
• Authors of publication: Shengqian Ma; Daofeng Sun; Michael Ambrogio; Jacqueline A. Fillinger; Sean Parkin; Hong-Cai Zhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1858 - 1859
• a: 37.291 ± 0.002 Å
• b: 37.291 ± 0.002 Å
• c: 92.159 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 110988 ± 9 ų
• Cell temperature: 258 ± 2 K
• Ambient diffraction temperature: 258 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.3272
• Weighted residual factors for all reflections included in the refinement: 0.3451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.637
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No