Information card for entry 7158220

Structure parameters

• Formula: C18 H14 B F N2 O4.5
• Calculated formula: C18 H14 B F N2 O4.5
• SMILES: c1ccc(C2=CC(c3ccc[nH]3)=[O][B](c3ccc(C(=O)O)cc3)(O2)F)[nH]1.O
• 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: 8.886 ± 0.003 Å
• b: 11.226 ± 0.004 Å
• c: 17.787 ± 0.004 Å
• α: 90.896 ± 0.008°
• β: 98.176 ± 0.006°
• γ: 110.456 ± 0.015°
• Cell volume: 1641.5 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No