Information card for entry 1553597

Structure parameters

• Formula: C54 H60 N16 O2
• Calculated formula: C54 H60 N16 O2
• SMILES: Oc1c2N(c3nc(N(c4nc(N(c5nc(N(c1cc(c2)c1cc2N(c6nc(N(c7nc(N(c8nc(N(c(c1)c2O)C)ccc8)C)ccc7)C)ccc6)C)C)ccc5)C)ccc4)C)ccc3)C.NCCCCN
• 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: 9.6636 ± 0.0003 Å
• b: 15.1098 ± 0.0006 Å
• c: 18.1939 ± 0.0007 Å
• α: 69.768 ± 0.004°
• β: 84.466 ± 0.003°
• γ: 84.513 ± 0.003°
• Cell volume: 2475.53 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0409
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No