Information card for entry 4130123

Structure parameters

• Formula: C26 H34 N4 O5
• Calculated formula: C26 H34 N4 O5
• SMILES: C(=O)(c1c(c(c(c2cccc(c3c(c(c(C(=O)O)[nH]3)CC)CC)n2)[nH]1)CC)CC)O.C(=O)N(C)C
• 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: 4.9105 ± 0.0019 Å
• b: 10.503 ± 0.004 Å
• c: 24.057 ± 0.01 Å
• α: 85.058 ± 0.01°
• β: 88.604 ± 0.008°
• γ: 88.473 ± 0.011°
• Cell volume: 1235.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No