Information card for entry 4130122

Structure parameters

• Formula: C87.5 H119.5 N14 O21 Zn4
• Calculated formula: C86 H116 N14 O21 Zn4
• Title of publication: Self-Assembled Pyridine-Dipyrrolate Cages.
• Authors of publication: Zhang, Huacheng; Lee, Juhoon; Lammer, Aaron D.; Chi, Xiaodong; Brewster, James T.; Lynch, Vincent M.; Li, Hao; Zhang, Zhan; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4573 - 4579
• a: 14.7663 ± 0.0012 Å
• b: 26.944 ± 0.002 Å
• c: 24.182 ± 0.002 Å
• α: 90°
• β: 101.593 ± 0.003°
• γ: 90°
• Cell volume: 9424.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No