Information card for entry 4034157

Structure parameters

• Formula: C57 H69 B Cl F2 N3 O8
• Calculated formula: C57 H69 B Cl F2 N3 O8
• SMILES: c12ccccc1c1cc(c(c(c1c1c2[nH]c(c1)C1=CC(c2cc3c(c4c(c5c3c(c(c(c5)OC)OC)OC)cccc4)[nH]2)=[O][B](O1)(F)F)OC)OC)OC.[Cl-].CCCC[N+](CCCC)(CCCC)CCCC
• 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: 11.483 ± 0.0005 Å
• b: 14.3961 ± 0.0006 Å
• c: 17.1745 ± 0.0007 Å
• α: 100.007 ± 0.003°
• β: 96.081 ± 0.003°
• γ: 110.114 ± 0.003°
• Cell volume: 2582.9 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.78229 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No