Information card for entry 4118556

Structure parameters

• Formula: C88 H80 B4 O12
• Calculated formula: C88 H80 B4 O12
• SMILES: c12cc3[C@H]4[C@H]5C(c3cc1[C@H]1[C@@H](C2(C)C)OB(c2c(c(c3c(c(B6O[C@@H]7C(c8cc9[C@H]%10[C@@H](C(c9cc8[C@@H]7O6)(C)C)OB(c6c(c(c7c(c(B(O5)O4)cc4c7cccc4)OC)c4ccccc4c6)OC)O%10)(C)C)cc4c3cccc4)OC)c3ccccc3c2)OC)O1)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Controlled Self-Assembly of Multiple Diastereomeric Macrocyclic Boronic Esters Composed of Two Chiral Units
• Authors of publication: Suguru Ito; Kosuke Ono; Nobuharu Iwasawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13962 - 13965
• a: 13.8499 ± 0.0003 Å
• b: 13.8499 ± 0.0003 Å
• c: 40.504 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7769.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2338
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No