Information card for entry 7158225

Structure parameters

• Formula: C20 H18 B F N2 O5
• Calculated formula: C20 H18 B F N2 O5
• SMILES: c1ccc([nH]1)C1=CC(=[O][B](O1)(c1cc(ccc1)C(=O)O)F)c1ccc[nH]1.CC(=O)OCC
• 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: 12.248 ± 0.004 Å
• b: 12.839 ± 0.003 Å
• c: 14.136 ± 0.003 Å
• α: 109.103 ± 0.001°
• β: 99.474 ± 0.009°
• γ: 108.353 ± 0.007°
• Cell volume: 1902.8 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No