Information card for entry 4034151

Structure parameters

• Formula: C35 H25 B F2 N2 O2
• Calculated formula: C35 H25 B F2 N2 O2
• SMILES: [B]1(OC(=CC(=[O]1)c1[nH]c(c2c(c3ccccc3)cccc2)cc1)c1[nH]c(c2c(c3ccccc3)cccc2)cc1)(F)F
• 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: 22.9027 ± 0.0014 Å
• b: 11.4163 ± 0.0006 Å
• c: 10.272 ± 0.0006 Å
• α: 90°
• β: 93.066 ± 0.004°
• γ: 90°
• Cell volume: 2681.9 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.78238 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No