Information card for entry 8106548

Structure parameters

• Formula: C136 H207.5 O8
• Calculated formula: C136 H207.503 O8
• Title of publication: Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,26,27,28-tetrahexoxycalix[4]arene, C68H104O4
• Authors of publication: Patel, Chintan R.; Samipillai, Marivel; Friedrich, Holger B.; Kruger, Hendrik G.; Govender, Thavendran; Maguire, Glenn E. M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 397 - 402
• a: 19.4442 ± 0.0012 Å
• b: 16.8522 ± 0.0011 Å
• c: 38.048 ± 0.003 Å
• α: 90°
• β: 92.4 ± 0.001°
• γ: 90°
• Cell volume: 12456.5 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No