Information card for entry 7158218

Structure parameters

• Formula: C17 H14 B F N2 O2
• Calculated formula: C17 H14 B F N2 O2
• SMILES: [O]1=C(c2[nH]ccc2)C=C(O[B]1(c1ccccc1)F)c1[nH]ccc1
• 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: 11.7384 ± 0.001 Å
• b: 5.679 ± 0.005 Å
• c: 12.3352 ± 0.001 Å
• α: 90°
• β: 116.405 ± 0.018°
• γ: 90°
• Cell volume: 736.5 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No