Information card for entry 7224819

Structure parameters

• Formula: C58 H76 N4 O6
• Calculated formula: C58 H76 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: 10.6671 ± 0.0005 Å
• b: 12.4238 ± 0.0005 Å
• c: 21.0581 ± 0.0009 Å
• α: 81.96 ± 0.004°
• β: 79.731 ± 0.004°
• γ: 84.962 ± 0.004°
• Cell volume: 2713.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No