Information card for entry 4029291

Structure parameters

• Formula: C36 H42 N18
• Calculated formula: C36 H42 N18
• SMILES: n1c2N(c3ncnc(c3)N(c3ncnc(c3)N(c3ncnc(N(c4ncnc(N(c5ncnc(N(c(nc1)c2)CC)c5)CC)c4)CC)c3)CC)CC)CC
• 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: 11.0322 ± 0.0008 Å
• b: 16.8447 ± 0.001 Å
• c: 19.9205 ± 0.0013 Å
• α: 90°
• β: 105.315 ± 0.003°
• γ: 90°
• Cell volume: 3570.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No