Information card for entry 7056750

Structure parameters

• Formula: C60 H54 N6
• Calculated formula: C60 H54 N6
• Title of publication: Remarkably selective NH4+ binding and fluorescence sensing by tripodal tris(pyrazolyl) receptors derived from 1,3,5-triethylbenzene: structural and theoretical insights on the role of ion pairing
• Authors of publication: Jonah, Tosin M.; Mathivathanan, Logesh; Morozov, Alexander N.; Mebel, Alexander M.; Raptis, Raphael G.; Kavallieratos, Konstantinos
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 10.5434 ± 0.0004 Å
• b: 12.4141 ± 0.0005 Å
• c: 19.6118 ± 0.0008 Å
• α: 94.867 ± 0.001°
• β: 102.526 ± 0.001°
• γ: 106.638 ± 0.001°
• Cell volume: 2371.1 ± 0.16 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.01 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: 0.1758
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No