Information card for entry 7123229

Structure parameters

• Formula: C136 H188 Cl12 N8 O28
• Calculated formula: C136 H188 Cl12 N8 O28
• Title of publication: Strong positive allosteric cooperativity in ternary complexes based on hydrogen-bonded aromatic amide macrocycles
• Authors of publication: Peng, Zhiyong; Guo, Xuwen; Xu, Weitao; Li, Jian; Deng, Pengchi; Xiao, Xin; Feng, Wen; Yuan, Lihua
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 27.2239 ± 0.0004 Å
• b: 27.2239 ± 0.0004 Å
• c: 20.9401 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15519.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.2018
• Residual factor for significantly intense reflections: 0.1642
• Weighted residual factors for significantly intense reflections: 0.3189
• Weighted residual factors for all reflections included in the refinement: 0.3339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No