Information card for entry 4034152

Structure parameters

• Formula: C43 H39 B Cl6 F2 N2 O8
• Calculated formula: C43 H39 B Cl6 F2 N2 O8
• SMILES: ClC(Cl)Cl.F[B]1(F)OC(=CC(=[O]1)c1[nH]c(c2c(c3cc(OC)c(OC)c(OC)c3)cccc2)cc1)c1[nH]c(cc1)c1c(c2cc(OC)c(OC)c(OC)c2)cccc1.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: 19.7722 ± 0.0009 Å
• b: 21.744 ± 0.0009 Å
• c: 10.5225 ± 0.0005 Å
• α: 90°
• β: 104.462 ± 0.003°
• γ: 90°
• Cell volume: 4380.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.78192 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No