Information card for entry 7119826

Structure parameters

• Formula: C193.68 H54 Cu18 N18 O117
• Calculated formula: C193.5 H54 Cu18 N18 O116.999
• Title of publication: Design and synthesis of squaramide-based MOFs as efficient MOF-supported hydrogen-bonding organocatalysts
• Authors of publication: Xiaoping Zhang; Zhenjie Zhang; Jake Boissonnault; Seth M. Cohen
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8585
• a: 18.2623 ± 0.0006 Å
• b: 18.2623 ± 0.0006 Å
• c: 39.6543 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11453.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No