Information card for entry 4036355

Structure parameters

• Formula: C61 H53 Cl3 N12
• Calculated formula: C61 H53 Cl3 N12
• Title of publication: Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages.
• Authors of publication: Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9272 - 9278
• a: 19.89 ± 0.003 Å
• b: 19.89 ± 0.003 Å
• c: 6.3216 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2500.9 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 102
• Hermann-Mauguin space group symbol: P 42 n m
• Hall space group symbol: P 4n -2n
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No