Information card for entry 4029288

Structure parameters

• Formula: C141 H57 N15
• Calculated formula: C141 H57 N15
• SMILES: c1nc2cc(N(c3cccc(N(c4cc(N(c5cccc(N(c6cc(N(c7cccc(N2Cc2ccc8ccc9cccc%10ccc2c8c9%10)n7)C)ncn6)Cc2ccc6ccc7cccc8ccc2c6c78)n5)C)ncn4)Cc2ccc4ccc5cccc6ccc2c4c56)n3)C)n1.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c%11c%12c%13c(c5c5c6c1c1c(c%135)c5c6c%13c(c7c%10c16)c2c1c8c3c%11c(c%125)c%131)c94
• 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: 21.571 ± 0.003 Å
• b: 21.571 ± 0.003 Å
• c: 27.87 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11231 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.2891
• Weighted residual factors for all reflections included in the refinement: 0.3017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No