Information card for entry 7158222

Structure parameters

• Formula: C18 H14 B F N2 O4
• Calculated formula: C18 H14 B F N2 O4
• SMILES: c1([nH]ccc1)C1=CC(=[O][B](O1)(c1cccc(c1)C(=O)O)F)c1ccc[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: 5.237 ± 0.001 Å
• b: 8.7976 ± 0.0015 Å
• c: 34.892 ± 0.005 Å
• α: 90°
• β: 91.923 ± 0.01°
• γ: 90°
• Cell volume: 1606.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2164
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.81088 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No