Information card for entry 4029286

Structure parameters

• Formula: C59 H45 Cl8 N18
• Calculated formula: C59 H45 Cl8 N18
• SMILES: C(Cl)(Cl)(Cl)Cl.c1ccccc1.c12cc(ncn1)N(c1cccc(N(c3cc(ncn3)N(c3cccc(N(c4cc(ncn4)N(c4cccc(N2C)n4)Cc2ccc(cc2)C#N)C)n3)Cc2ccc(cc2)C#N)C)n1)Cc1ccc(cc1)C#N.C(Cl)(Cl)(Cl)Cl
• 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: 15.098 ± 0.003 Å
• b: 15.098 ± 0.003 Å
• c: 94.97 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18748 ± 7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.3122
• Weighted residual factors for all reflections included in the refinement: 0.3188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No