Information card for entry 4122438

Structure parameters

• Formula: C77 H69.5 Br F24 N7.5 O6 P4
• Calculated formula: C77 H69.5 Br F24 N7.5 O6 P4
• Title of publication: Emergent Ion-Gated Binding of Cationic Host-Guest Complexes within Cationic M12L24 Molecular Flasks.
• Authors of publication: Bruns, Carson J.; Fujita, Daishi; Hoshino, Manabu; Sato, Sota; Stoddart, J. Fraser; Fujita, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 12027
• a: 24.636 ± 0.0007 Å
• b: 13.136 ± 0.0003 Å
• c: 48.4001 ± 0.0012 Å
• α: 90°
• β: 98.9838 ± 0.0017°
• γ: 90°
• Cell volume: 15471 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No