Information card for entry 4109578

Structure parameters

• Formula: C51 H52 B4 O8
• Calculated formula: C51 H52 B4 O8
• SMILES: O1[C@@H]2[C@@H]3OB1c1ccc(B4O[C@@H]5C(c6cc7[C@@H]8OB(O[C@@H]8C(C)(C)c7cc6[C@@H]5O4)c4ccc(B5O[C@@H]6C(c7cc2c(C3(C)C)cc7[C@@H]6O5)(C)C)cc4)(C)C)cc1.c1c(cccc1)C.O1[C@H]2[C@H]3OB1c1ccc(B4O[C@H]5C(c6cc7[C@H]8OB(O[C@H]8C(C)(C)c7cc6[C@H]5O4)c4ccc(B5O[C@H]6C(c7cc2c(C3(C)C)cc7[C@H]6O5)(C)C)cc4)(C)C)cc1.c1c(cccc1)C
• Title of publication: Boronic Esters as a System for Crystallization-Induced Dynamic Self-Assembly Equipped with an "On-Off" Switch for Equilibration
• Authors of publication: Nobuharu Iwasawa; Hiroki Takahagi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7754 - 7755
• a: 15.447 ± 0.003 Å
• b: 14.8077 ± 0.0016 Å
• c: 19.75 ± 0.003 Å
• α: 90°
• β: 95.002 ± 0.006°
• γ: 90°
• Cell volume: 4500.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No