Information card for entry 1543466

Structure parameters

• Formula: C62 H54 B4 Cl12 N4 O8 S2
• Calculated formula: C62 H54 B4 Cl12.06 N4 O8 S2
• Title of publication: Switching of the solid-state guest selectivity: solvent-dependent selective guest inclusion in a crystalline macrocyclic boronic ester
• Authors of publication: Ito, Suguru; Ono, Kosuke; Johmoto, Kohei; Uekusa, Hidehiro; Iwasawa, Nobuharu
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5765
• a: 10.54186 ± 0.00019 Å
• b: 12.9408 ± 0.0002 Å
• c: 14.3073 ± 0.0003 Å
• α: 69.8702 ± 0.0007°
• β: 73.699 ± 0.0007°
• γ: 79.771 ± 0.0007°
• Cell volume: 1751.79 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No