Information card for entry 7116129

Structure parameters

• Formula: C103 H111 I4 N7 O8
• Calculated formula: C103 H111 I4 N7 O8
• 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: 27.3028 ± 0.0005 Å
• b: 12.2692 ± 0.0002 Å
• c: 29.324 ± 0.0005 Å
• α: 90°
• β: 90.8176 ± 0.0015°
• γ: 90°
• Cell volume: 9822.1 ± 0.3 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No