Information card for entry 4029283

Structure parameters

• Formula: C42 H42 N6
• Calculated formula: C42 H42 N6
• SMILES: c1ccc2N(C)c3cccc(N(C)c4cccc(N(C)c5cc(ccc5)N(C)c5cccc(N(C)c6cccc(N(C)c1c2)c6)c5)c4)c3
• 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: 11.366 ± 0.002 Å
• b: 15.991 ± 0.003 Å
• c: 9.664 ± 0.0019 Å
• α: 90°
• β: 110.578 ± 0.003°
• γ: 90°
• Cell volume: 1644.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No