Information card for entry 7109361

Structure parameters

• Formula: C81 H87 B3 F6 N6 O6
• Calculated formula: C81 H87 B3 F6 N6 O6
• SMILES: c1c(cc(cc1c1ccc(cc1)c1c(c(c(C2=CC(c3c(CC)c(c[nH]3)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)c1ccc(cc1)c1c(c(c(C2=CC(c3c(c(c[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)c1ccc(cc1)c1c(CC)c(c(C2=CC(c3c(c(c[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC
• Title of publication: Anion-driven structures of radially arranged anion receptor oligomers
• Authors of publication: Hiromitsu Maeda; Tomohiro Shirai; Shinobu Uemura
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5310
• a: 11.7587 ± 0.0006 Å
• b: 19.9823 ± 0.0009 Å
• c: 20.7892 ± 0.0011 Å
• α: 87.324 ± 0.002°
• β: 87.101 ± 0.002°
• γ: 84.7857 ± 0.0019°
• Cell volume: 4854 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2327
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No