Information card for entry 4034156

Structure parameters

• Formula: C51 H57 B Cl F2 N3 O2
• Calculated formula: C51 H57 B Cl F2 N3 O2
• SMILES: c12c3ccccc3c3ccccc3c1cc(C1=CC(c3cc4c5ccccc5c5ccccc5c4[nH]3)=[O][B](O1)(F)F)[nH]2.C(CCC)[N+](CCCC)(CCCC)CCCC.[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: 13.714 ± 0.005 Å
• b: 17.058 ± 0.007 Å
• c: 18.026 ± 0.007 Å
• α: 90°
• β: 93.14 ± 0.005°
• γ: 90°
• Cell volume: 4211 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1518
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.3302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.7829 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No