Information card for entry 4131442

Structure parameters

• Formula: C130.37 H171.94 Br0.4 F0.4 O12
• Calculated formula: C130.364 H171.94 Br0.394 F0.394 O12
• Title of publication: Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages.
• Authors of publication: Gropp, Cornelius; Husch, Tamara; Trapp, Nils; Reiher, Markus; Diederich, François
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 35
• Pages of publication: 12190 - 12200
• a: 15.6487 ± 0.0004 Å
• b: 18.7136 ± 0.0004 Å
• c: 43.2272 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12658.8 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No