Information card for entry 1553096

Structure parameters

• Chemical name: 1,3,5,7,9-pentakis(4,4,5,5-tetramethyl-1,2,3-dioxaborolane)corannulene
• Formula: C56 H79 B5 O10
• Calculated formula: C50 H65 B5 O10
• SMILES: B1(OC(C)(C)C(C)(C)O1)c1c2c3c4c5c6c3c(c1)c(B1OC(C(O1)(C)C)(C)C)cc6c(B1OC(C(O1)(C)C)(C)C)cc5c(B1OC(C)(C)C(O1)(C)C)cc4c(c2)B1OC(C)(C)C(C)(C)O1
• Title of publication: Boronic esters of corannulene: potential building blocks toward icosahedral supramolecules
• Authors of publication: Da Ros, Sara; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 626
• a: 12.38928 ± 0.00014 Å
• b: 20.5595 ± 0.0003 Å
• c: 23.639 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6021.26 ± 0.13 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.3114
• Weighted residual factors for all reflections included in the refinement: 0.322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.371
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No