Information card for entry 4029284

Structure parameters

• Formula: C159 H42 N9
• Calculated formula: C159 H42 N9
• SMILES: c12cccc(n1)N(c1cccc(N(c3cccc(n3)N(c3cccc(N(c4cccc(n4)N(c4cccc(N2C)c4)C)C)c3)C)C)c1)C.c12c3c4c5c6c7c8c9c6c3c3c6c9c9c%10c%11c%12c%13c%14c%11c%11c9c8c8c9c%15c%16c%17c%18c%19c%20c%21c%18c%15c(c79)c5c%21c4c4c%20c5c7c(c%13c(c%197)c%17c%14c%16c%118)c7c(c(c13)c(c%127)c6%10)c5c24.c12c3c4c5c6c7c3c3c8c7c7c9c%10c8c8c%11c%12c%13c%14c%15c%16c%17c(c%10c8c%13%16)c8c9c9c7c6c6c7c%10c%13c(c97)c8c%17c7c%15c8c(c%137)c7c9c%13c8c%14c(c%13c1c4c9c(c56)c%107)c%12c2c3%11
• Title of publication: Synthesis, Structure, and Fullerene-Complexing Property of Azacalix[6]aromatics.
• Authors of publication: Fa, Shi-Xin; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3559 - 3571
• a: 20.221 ± 0.003 Å
• b: 20.221 ± 0.003 Å
• c: 38.779 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13732 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.1278
• Weighted residual factors for significantly intense reflections: 0.3207
• Weighted residual factors for all reflections included in the refinement: 0.3398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No