Information card for entry 7112225

Structure parameters

• Formula: C66 H36 Cu3 O15
• Calculated formula: C66 H36.0001 Cu3 O15
• Title of publication: Polymorphism of metal-organic frameworks: direct comparison of structures and theoretical N2-uptake of topological pto- and tbo-isomers
• Authors of publication: Nianyong Zhu; Matthew J. Lennox; Tina Duren; Wolfgang Schmitt
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4207
• a: 71.4 ± 0.008 Å
• b: 42.999 ± 0.004 Å
• c: 42.569 ± 0.004 Å
• α: 90°
• β: 126.08 ± 0.02°
• γ: 90°
• Cell volume: 105625 ± 3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No