Information card for entry 1553596

Structure parameters

• Formula: C54.83 H62.12 Cl1.76 N16.83 O2
• Calculated formula: C54.824 H62.12 Cl1.764 N16.824 O2
• Title of publication: Synthesis of hydroxylated azacalix[1]arene[3]pyridines from hydrolysis of high valent arylcopper complexes and conversion to a double azacalix[1]arene[3]pyridine host molecule
• Authors of publication: Zhang, Qian; Wang, Mei-Xiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 283
• a: 28.402 ± 0.006 Å
• b: 9.816 ± 0.002 Å
• c: 18.722 ± 0.004 Å
• α: 90°
• β: 90.7 ± 0.03°
• γ: 90°
• Cell volume: 5219.2 ± 1.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No