Information card for entry 1573546

Structure parameters

• Formula: C34 H32 B Cl3 N4 O
• Calculated formula: C34 H32 B Cl3 N4 O
• SMILES: [B@]12(N(N=C(c3[n]1cccc3)c1ccccc1)C(=O)c1ccccc1[NH+]2C)c1ccccc1.[Cl-].C(Cl)Cl.c1(ccccc1)C
• Title of publication: Ligand protonation leads to highly fluorescent boronium cations.
• Authors of publication: Watson, Alexander E. R.; Boyle, Paul D.; Ragogna, Paul J.; Gilroy, Joe B.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 2258 - 2264
• a: 9.673 ± 0.004 Å
• b: 16.008 ± 0.008 Å
• c: 20.119 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3115 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No