Information card for entry 4036359

Structure parameters

• Formula: C30 H26 N4 O2
• Calculated formula: C28 H26 N6 O2
• SMILES: n1c2N(c3cc(N(c4nc(N(c5cc(N(c1c(cc2)C=O)C)ccc5)C)c(cc4)C=O)C)ccc3)C
• 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: 8.9573 ± 0.0009 Å
• b: 10.2459 ± 0.0009 Å
• c: 13.728 ± 0.0014 Å
• α: 108.56 ± 0.009°
• β: 91.146 ± 0.008°
• γ: 96.441 ± 0.008°
• Cell volume: 1184.8 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.1147
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No