Information card for entry 7158221

Structure parameters

• Formula: C34.5 H30 B N2 O5.5
• Calculated formula: C34.5 H30 B N2 O5.5
• SMILES: c1ccccc1c1ccc(C2=CC(c3ccc(c4ccccc4)[nH]3)=[O][B]3(c4ccccc4C(=O)O3)O2)[nH]1.CC(=O)C.CC(=O)C
• 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: 11.069 ± 0.003 Å
• b: 30.848 ± 0.009 Å
• c: 17.795 ± 0.005 Å
• α: 90°
• β: 91.689 ± 0.007°
• γ: 90°
• Cell volume: 6074 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1126
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.4275 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No