Information card for entry 7158223

Structure parameters

• Formula: C44 H69 B F N3 O6
• Calculated formula: C44 H69 B F N3 O6
• SMILES: c1ccc(C2=CC(c3ccc[nH]3)=[O][B](c3cccc(C(=O)[O-])c3)(O2)F)[nH]1.C(CCCC)[N+](CCCCC)(CCCCC)CCCCC.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: 9.206 ± 0.013 Å
• b: 20.92 ± 0.05 Å
• c: 13.58 ± 0.02 Å
• α: 90°
• β: 98.09 ± 0.17°
• γ: 90°
• Cell volume: 2589 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.4275 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No