Information card for entry 1555397

Structure parameters

• Formula: C62 H73.33 N13 O12
• Calculated formula: C62 H73.38 N13 O12
• Title of publication: One-Pot Synthesis of Strained Macrocyclic Pyridone Hexamers and Their High Selectivity toward Cu(2+) Recognition.
• Authors of publication: Ren, Changliang; Shen, Jie; Zeng, Huaqiang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 5946 - 5949
• a: 20.9278 ± 0.0013 Å
• b: 20.9278 ± 0.0013 Å
• c: 11.7428 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4454 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No