Information card for entry 7158227

Structure parameters

• Formula: C41 H50 B Cl F N3 O2
• Calculated formula: C41 H50 B Cl F N3 O2
• SMILES: [Cl-].O1C(=CC(=[O][B]1(F)c1ccccc1)c1[nH]c(c2ccccc2)cc1)c1[nH]c(cc1)c1ccccc1.[N+](CCC)(CCC)(CCC)CCC
• 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: 8.819 ± 0.004 Å
• b: 19.343 ± 0.007 Å
• c: 22.015 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3755 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No