Information card for entry 7158224

Structure parameters

• Formula: C18 H14 B F N2 O4
• Calculated formula: C18 H14 B F N2 O4
• SMILES: c1ccc(C2=CC(c3ccc[nH]3)=[O][B](c3ccc(C(=O)O)cc3)(O2)F)[nH]1
• Title of publication: Self-assemblies of anionic-unit-introduced anion-responsive π-electronic molecules
• Authors of publication: Maeda, Hiromitsu; Haketa, Yohei; Murata, Tomoki; Ohta, Eriko; Murata, Tai; Yasuda, Nobuhiro
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 34
• Pages of publication: 7369 - 7373
• a: 5.8897 ± 0.0003 Å
• b: 15.6222 ± 0.0007 Å
• c: 18.0449 ± 0.0008 Å
• α: 90°
• β: 96.961 ± 0.003°
• γ: 90°
• Cell volume: 1648.07 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.81088 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No