Information card for entry 7109362

Structure parameters

• Formula: C66 H68 B2 Cl4 F4 N4 O4
• Calculated formula: C66 H68 B2 Cl4 F4 N4 O4
• SMILES: F[B]1(F)[O]=C(C=C(c2[nH]c(c3ccccc3)c(CC)c2CC)O1)c1c(c(c(c2ccc(cc2)C#Cc2ccc(c3[nH]c(C4=CC(c5[nH]c(c6ccccc6)c(CC)c5CC)=[O][B](F)(F)O4)c(c3CC)CC)cc2)[nH]1)CC)CC.C(Cl)Cl.C(Cl)Cl
• 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: 10.5826 ± 0.0004 Å
• b: 10.9562 ± 0.0004 Å
• c: 13.5953 ± 0.0004 Å
• α: 94.776 ± 0.002°
• β: 95.113 ± 0.002°
• γ: 107.929 ± 0.002°
• Cell volume: 1483.57 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No