Information card for entry 7161045

Structure parameters

• Formula: C38 H35 B N2 O
• Calculated formula: C38 H35 B N2 O
• 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: 13.5714 ± 0.0002 Å
• b: 10.65747 ± 0.00017 Å
• c: 21.9263 ± 0.0004 Å
• α: 90°
• β: 104.856 ± 0.0017°
• γ: 90°
• Cell volume: 3065.34 ± 0.09 ų
• Cell temperature: 300 ± 3 K
• Ambient diffraction temperature: 300 ± 3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No