Information card for entry 1515627

Structure parameters

• Formula: C108 H60 B6 Cl12 N12 O12
• Calculated formula: C108 H60 B6 Cl12 N12 O12
• SMILES: Clc1cc2O[B]3(Oc2cc1Cl)[n]1ccc(c2nc4nc(n2)c2cc[n](cc2)[B]2(Oc5c(O2)cc(Cl)c(Cl)c5)c2ccc(cc2)[B]2(Oc5c(O2)cc(Cl)c(Cl)c5)[n]2ccc(c5nc(nc(n5)c5cc[n](cc5)[B]5(Oc6c(O5)cc(Cl)c(Cl)c6)c5ccc(cc5)[B]5(Oc6c(O5)cc(Cl)c(Cl)c6)[n]5ccc4cc5)c4cc[n](cc4)[B]4(Oc5c(O4)cc(Cl)c(Cl)c5)c4ccc3cc4)cc2)cc1.c1cc2c(c3ccccc3c3ccccc23)cc1
• Title of publication: Dative boron‒nitrogen bonds in structural supramolecular chemistry: multicomponent assembly of prismatic organic cages
• Authors of publication: Icli, Burcak; Sheepwash, Erin; Riis-Johannessen, Thomas; Schenk, Kurt; Filinchuk, Yaroslav; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1719
• a: 13.5162 ± 0.0006 Å
• b: 13.5162 ± 0.0006 Å
• c: 93.155 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14738.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 0 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No