Information card for entry 7224815

Structure parameters

• Formula: C52 H60 N4 O4
• Calculated formula: C52 H60 N4 O4
• 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: 14.6327 ± 0.0002 Å
• b: 16.7338 ± 0.0002 Å
• c: 37.5113 ± 0.0004 Å
• α: 90°
• β: 93.836 ± 0.001°
• γ: 90°
• Cell volume: 9164.46 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No