Information card for entry 4034155

Structure parameters

• Formula: C64 H56 B Cl4 F2 N5 O2
• Calculated formula: C64 H56 B Cl4 F2 N5 O2
• SMILES: c1ccccc1c1ccccc1c1ccc(C2=CC(c3ccc(c4ccccc4c4ccccc4)[nH]3)=[O][B](F)(O2)F)[nH]1.C(CC)n1c2cccc3c2c2c4c(cccc4[n+](CCC)c4c2c1ccc4)n3CCC.C(Cl)(Cl)Cl.[Cl-]
• Title of publication: Ion-Pairing Assemblies Comprising Anion Complexes of π-Extended Anion-Responsive Molecules.
• Authors of publication: Sugiura, Shinya; Matsuda, Wakana; Zhang, Wanying; Seki, Shu; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8886 - 8898
• a: 27.017 ± 0.006 Å
• b: 13.446 ± 0.003 Å
• c: 14.381 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5224 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.7829 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No