Information card for entry 1553595

Structure parameters

• Formula: C50 H52 N14 O4
• Calculated formula: C50 H52 N14 O4
• SMILES: Oc1c2N(C)c3nc(N(C)c4nc(N(C)c5nc(N(c1cc(c2)c1cc2N(c6nc(N(c7nc(N(c8nc(N(c(c2O)c1)C)ccc8)C)ccc7)C)ccc6)C)C)ccc5)ccc4)ccc3.O.O
• 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: 9.842 ± 0.002 Å
• b: 21.609 ± 0.004 Å
• c: 25.234 ± 0.005 Å
• α: 90°
• β: 91.32 ± 0.03°
• γ: 90°
• Cell volume: 5365.2 ± 1.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No