Information card for entry 7036839

Structure parameters

• Formula: C29.89 H41 Cu2 N3.22 O12.22
• Calculated formula: C21 H9 Cu2 N O10
• Title of publication: Combined Experimental and Simulation Study of Large Nanocage-based Metal-Organic Frameworks for Drug Delivery
• Authors of publication: Liu, Jian-Qiang; Li, X. F.; Gu, C. Y.; da Silva, Júlio C. S.; Barros, Amanda L.; Júnior, Severino Alves; Li, B. H.; Ren, Fei; Batten, Stuart R.; Soares, Thereza A.
• Journal of publication: Dalton Trans.
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19370 - 19382
• a: 18.6342 ± 0.0014 Å
• b: 18.6342 Å
• c: 37.709 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11339.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No