Information card for entry 4029292

Structure parameters

• Formula: C138 H78 N30
• Calculated formula: C138 H78 N30
• SMILES: c12cccc(n1)N(CC=C)c1ncnc(N(c3cccc(n3)N(CC=C)c3ncnc(N(c4cccc(n4)N(CC=C)c4ncnc(N2C)c4)C)c3)C)c1.c12c3c4c5c6c7c8c9c5c3c3c5c%10c%11c3c9c3c9c%11c%11c%12c%13c%14c%15c%16c(c7c7c6c6c%17c%18c7c%16c7c%14c%14c%13c%13c%16c%19c%20c(c%17c(c46)c1c%20c(c%16c%10c%11%13)c25)c(c%14%19)c%187)c(c%15c9%12)c83.c12cccc(n1)N(CC=C)c1ncnc(N(c3cccc(n3)N(CC=C)c3ncnc(N(c4cccc(n4)N(CC=C)c4ncnc(N2C)c4)C)c3)C)c1
• 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: 15.21 ± 0.002 Å
• b: 15.21 ± 0.002 Å
• c: 44.815 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8979 ± 2 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: 0.1052
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2581
• Weighted residual factors for all reflections included in the refinement: 0.2595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No