Information card for entry 4118557

Structure parameters

• Formula: C90 H100 B4 O12
• Calculated formula: C90 H100 B4 O12
• SMILES: c1(c2c3ccccc3cc1B1O[C@@H]3C(c4cc5[C@H]6[C@@H](C(c5cc4[C@@H]3O1)(C)C)OB(c1c(c(c3c(c(B4O[C@H]5c7cc8C([C@@H]9[C@H](c8cc7C([C@H]5O4)(C)C)OB(c4c(c2c2ccccc2c4)OC)O9)(C)C)cc2c3cccc2)OCC)c2ccccc2c1)OCC)O6)(C)C)OC.CCCCCC.CCCCCC
• 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: 13.9058 ± 0.0006 Å
• b: 13.9058 ± 0.0006 Å
• c: 41.035 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7935 ± 0.6 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: 0.0696
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No