Information card for entry 7105259

Structure parameters

• Common name: PCN-16
• Formula: C81 H45 Cu9 O45
• Calculated formula: C81 H27 Cu9 O45
• Title of publication: An unusual case of symmetry-preserving isomerism
• Authors of publication: Sun, Daofeng; Ma, Shengqian; Simmons, Jason M.; Li, Jian-Rong; Yuan, Daqiang; Zhou, Hong-Cai
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 1329
• a: 18.837 ± 0.008 Å
• b: 18.837 ± 0.008 Å
• c: 32.12 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9870 ± 8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No