Information card for entry 4134288

Structure parameters

• Formula: C133 H178 Br2 O13
• Calculated formula: C133 H178 Br2 O13
• Title of publication: Molecular Recognition and Cocrystallization of Methylated and Halogenated Fragments of Danicalipin A by Enantiopure Alleno-Acetylenic Cage Receptors.
• Authors of publication: Gropp, Cornelius; Fischer, Stefan; Husch, Tamara; Trapp, Nils; Carreira, Erick M.; Diederich, François
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 10
• Pages of publication: 4749 - 4755
• a: 43.9914 ± 0.0003 Å
• b: 18.7402 ± 0.0001 Å
• c: 15.6122 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12870.8 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2706
• Weighted residual factors for all reflections included in the refinement: 0.2754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No