Information card for entry 4130124

Structure parameters

• Formula: C39.5 H65 Cl N4 O5
• Calculated formula: C39.04 H64.1 N4 O5
• 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: 18.156 ± 0.003 Å
• b: 9.0535 ± 0.0012 Å
• c: 25.803 ± 0.004 Å
• α: 90°
• β: 106.877 ± 0.004°
• γ: 90°
• Cell volume: 4058.7 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No