Information card for entry 4029289

Structure parameters

• Formula: C160 H90 N30
• Calculated formula: C160 H90 N30
• SMILES: n1c2N(c3ncnc(N(c4nc(N(c5ncnc(N(c6nc(N(c7ncnc(N(c1ccc2)CC=C)c7)CC=C)ccc6)CC=C)c5)CC=C)ccc4)CC=C)c3)CC=C.N1(CC=C)c2nc(N(CC=C)c3ncnc(N(CC=C)c4nc(N(CC=C)c5ncnc(N(CC=C)c6nc(N(CC=C)c7ncnc1c7)ccc6)c5)ccc4)c3)ccc2.c12c3c4c5c6c1c1c7c8c6c6c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c%24c7c(c7c%11c%14c(c%21c%15%18)c7c%22%24)c8%10)c1c2c1c%23c%20c2c7c1c3c1c7c3c(c%192)c%17c2c7c%16c%13c8c(c(c56)c5c(c78)c(c1c45)c32)c9%12
• 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: 15.391 ± 0.003 Å
• b: 18.883 ± 0.004 Å
• c: 23.094 ± 0.005 Å
• α: 77.42 ± 0.03°
• β: 87.51 ± 0.03°
• γ: 86.78 ± 0.03°
• Cell volume: 6537 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.1401
• Weighted residual factors for significantly intense reflections: 0.3374
• Weighted residual factors for all reflections included in the refinement: 0.3578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.661
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No