Information card for entry 4029290

Structure parameters

• Formula: C36 H36 N12
• Calculated formula: C36 H36 N12
• SMILES: n1c2N(c3nc(N(c4nc(N(c5nc(N(c6nc(N(c7nc(N(c1ccc2)C)ccc7)C)ccc6)C)ccc5)C)ccc4)C)ccc3)C
• 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: 10.778 ± 0.002 Å
• b: 12.792 ± 0.003 Å
• c: 13.514 ± 0.003 Å
• α: 102.94 ± 0.03°
• β: 111.17 ± 0.03°
• γ: 105.89 ± 0.03°
• Cell volume: 1559.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No