Information card for entry 7161048

Structure parameters

• Formula: C33 H33 B N2 O2
• Calculated formula: C33 H33 B N2 O2
• Title of publication: Dynamic N–>B Coordination and Anion-selective Turn-On Fluorescence in Oxadiazole-functionalized Organoboranes
• Authors of publication: Schepper, Jonas; Orthaber, Andreas; Pammer, Frank
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 8.7084 ± 0.0003 Å
• b: 32.0567 ± 0.0013 Å
• c: 10.0958 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2818.37 ± 0.17 ų
• Cell temperature: 302.9 ± 0.9 K
• Ambient diffraction temperature: 302.9 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No