Information card for entry 4029287

Structure parameters

• Formula: C39 H39 N9
• Calculated formula: C39 H39 N9
• 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: 7.6467 ± 0.0015 Å
• b: 24.339 ± 0.007 Å
• c: 17.615 ± 0.003 Å
• α: 90°
• β: 94.85 ± 0.03°
• γ: 90°
• Cell volume: 3266.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No