Information card for entry 7116128

Structure parameters

• Formula: C78.8 H97.6 I4 O15.7
• Calculated formula: C78.8 H97.6 I4 O15.7
• Title of publication: Tetraiodoethynyl resorcinarene cavitands as multivalent halogen bond donors
• Authors of publication: L. Turunen; N. K. Beyeh; F. Pan; A. Valkonen; K. Rissanen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15920
• a: 14.9822 ± 0.0004 Å
• b: 16.9494 ± 0.0005 Å
• c: 17.6201 ± 0.0004 Å
• α: 96.532 ± 0.002°
• β: 101.584 ± 0.0019°
• γ: 113.2 ± 0.003°
• Cell volume: 3935.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No