Information card for entry 1555812

Structure parameters

• Formula: C35 H31 N7
• Calculated formula: C35 H31 N7
• SMILES: c12cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(c2c2cccc3ccccc23)N1C
• Title of publication: Functionalization of Azacalixaromatics by Cu(II)-Catalyzed Oxidative Cross-Coupling Reaction between the Arene C-H Bond and Boronic Acids.
• Authors of publication: Liu, Yang; Long, Chao; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 5078 - 5081
• a: 17.296 ± 0.0012 Å
• b: 10.5965 ± 0.0007 Å
• c: 15.8781 ± 0.0012 Å
• α: 90°
• β: 101.794 ± 0.008°
• γ: 90°
• Cell volume: 2848.7 ± 0.4 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.1145
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No