Information card for entry 4034158

Structure parameters

• Formula: C88 H100 B Cl4 F2 N5 O8
• Calculated formula: C88 H100 B Cl4 F2 N5 O8
• SMILES: c12c3ccccc3c3cc(c(c(c3c1cc(C1=CC(c3cc4c5c(c(c(cc5c5ccccc5c4[nH]3)OCCCC)OCCCC)OCCCC)=[O][B](O1)(F)F)[nH]2)OCCCC)OCCCC)OCCCC.[Cl-].c1ccc2c3c1n(c1cccc4c1c3c1c(cccc1[n+]4CCC)n2CCC)CCC.C(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: 13.0397 ± 0.0014 Å
• b: 13.3327 ± 0.0015 Å
• c: 24.376 ± 0.003 Å
• α: 102.779 ± 0.007°
• β: 91.159 ± 0.006°
• γ: 108.947 ± 0.008°
• Cell volume: 3889.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.4307 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No