Information card for entry 7161044

Structure parameters

• Formula: C23 H20 B Cl N2 O2
• Calculated formula: C23 H20 B Cl 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: 8.7343 ± 0.0005 Å
• b: 9.8964 ± 0.0006 Å
• c: 13.1346 ± 0.001 Å
• α: 111.079 ± 0.007°
• β: 94.791 ± 0.006°
• γ: 102.413 ± 0.005°
• Cell volume: 1018.36 ± 0.13 ų
• Cell temperature: 150.05 ± 0.1 K
• Ambient diffraction temperature: 150.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No