Information card for entry 4034153

Structure parameters

• Formula: C37.12 H25.24 B F2 N2 O2.71
• Calculated formula: C37.13 H25.26 B F2 N2 O2.71
• SMILES: [B]1(F)(F)OC(=CC(=[O]1)c1[nH]c2c(c1)c1ccccc1c1ccccc21)c1[nH]c2c3c(c4c(cccc4)c2c1)cccc3.O=C(C)C
• 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: 20.4379 ± 0.0013 Å
• b: 4.9001 ± 0.0004 Å
• c: 29.209 ± 0.002 Å
• α: 90°
• β: 103.516 ± 0.005°
• γ: 90°
• Cell volume: 2844.2 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.78228 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No