Information card for entry 7158219

Structure parameters

• Chemical name: aPh-BFPh
• Formula: C31 H26 B Cl2 F N2 O2
• Calculated formula: C31 H26 B Cl2 F N2 O2
• SMILES: c1(ccccc1)c1ccc(C2=CC(c3ccc(c4ccccc4)[nH]3)=[O][B](c3ccccc3)(O2)F)[nH]1.C(CCl)Cl
• 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: 5.2329 ± 0.0002 Å
• b: 24.0253 ± 0.0011 Å
• c: 21.2592 ± 0.001 Å
• α: 90°
• β: 95.778 ± 0.003°
• γ: 90°
• Cell volume: 2659.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No