Information card for entry 7115902

Structure parameters

• Formula: C156 H140 B12 N4 O32
• Calculated formula: C156 H140 B12 N4 O32
• SMILES: B12c3cc4B5O[C@@H]6[C@H](O5)C(c5c6cc6C(C)(C)[C@H]7OB(c8cc(B9O[C@H]%10c%11cc%12C([C@@H](O2)[C@@H](O1)c%12cc%11C(C)(C)[C@H]%10O9)(C)C)cc(c8)c1noc(c1)COc1cc2c8cc9cc2B2O[C@H]%10c%11cc%12C([C@@H]%13[C@@H](OB(c%14c%15cc(cc(B%16O[C@H]%17[C@@H](O%16)c%16c(C%17(C)C)cc%17[C@H]%18[C@@H](C(c%17c%16)(C)C)OB(c8c1)O%18)c%15cc(c%14)OCc1cc(c(c3)c4)no1)OCc1cc(c3cc4B8O[C@@H]%14[C@H](O8)C(c8cc%15[C@@H]%16OB(O[C@@H]%16C(c%15cc%148)(C)C)c8cc(B%14O[C@H]%15c%16cc%17C([C@H]%18OB(c(c4)c3)O[C@H]%18c%17cc%16C([C@H]%15O%14)(C)C)(C)C)cc(c8)c3noc(c3)CO9)(C)C)no1)O%13)c%12cc%11C([C@H]%10O2)(C)C)(C)C)O[C@H]7c6c5)(C)C
• Title of publication: Procedure-dependent construction of two isomers of trimeric self-assembled boronic esters
• Authors of publication: Kosuke Ono; Ryo Aizawa; Taiki Yamano; Suguru Ito; Nobuhiro Yasuda; Kohei Johmoto; Hidehiro Uekusa; Nobuharu Iwasawa
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13683
• a: 13.9953 ± 0.0004 Å
• b: 13.9953 ± 0.0004 Å
• c: 104.431 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20454.7 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No