Information card for entry 7224816

Structure parameters

• Formula: C60 H80 N4 O6
• Calculated formula: C60 H80 N4 O6
• Title of publication: Synthesis, structure and conformational mobility of tetra-substituted cyanomethoxy p-tert-butylcalix[4]arenes
• Authors of publication: D'Alessio, Daniel; Krause-Heuer, Answen M; Skelton, Brian W.; Fraser, Benjamin Hugh; Massi, Massimiliano; Ogden, Mark Ian
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 21.0623 ± 0.0005 Å
• b: 21.8364 ± 0.0003 Å
• c: 25.8796 ± 0.0005 Å
• α: 90°
• β: 109.896 ± 0.002°
• γ: 90°
• Cell volume: 11192.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No