Information card for entry 1564356

Structure parameters

• Formula: C140 H150 Br18.56 Cl0.44 N6 O36
• Calculated formula: C140 H150 Br18.55 Cl0.45 N6 O36
• Title of publication: Trimacrocyclic hexasubstituted benzene linked by labile octahedral [X(CHCl3)6]‒ clusters
• Authors of publication: Lai, Zhenzhen; Li, Aimin; Peng, Sangshan; Sessler, Jonathan L.; He, Qing
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 21.8356 ± 0.0001 Å
• b: 21.8356 ± 0.0001 Å
• c: 27.6959 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11436.1 ± 0.11 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No