Information card for entry 1543464

Structure parameters

• Formula: C59 H52 B4 Cl2 N4 O8 S2
• Calculated formula: C59 H52 B4 Cl2 N4 O8 S2
• SMILES: ClCCl.s1nc2c3ccc(c2n1)B1O[C@@H]2c4cc5C([C@@H]6OB(O[C@@H]6c5cc4C([C@@H]2O1)(C)C)c1ccc(c2nsnc12)B1O[C@@H]2[C@H](O1)C(c1cc4[C@@H]5OB3O[C@@H]5C(c4cc21)(C)C)(C)C)(C)C.c1cc2cc3ccccc3cc2cc1
• 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: 18.5357 ± 0.0005 Å
• b: 20.6392 ± 0.001 Å
• c: 14.1552 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5415.2 ± 0.4 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No