Information card for entry 1574249

Structure parameters

• Formula: C22 H21 B N2
• Calculated formula: C22 H21 B N2
• SMILES: N1(N=Cc2c(B1c1c(cc(cc1C)C)C)cccc2)c1ccccc1
• Title of publication: Synthetic access to organyl-substituted 1,2,3-benzodiazaborines with turn-on fluorescence activity
• Authors of publication: Wüst, Leonie; Chorbacher, Johannes; Wellnitz, Tim; Nees, Samuel; Helten, Holger; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 7284 - 7293
• a: 13.3766 ± 0.0001 Å
• b: 12.6462 ± 0.0001 Å
• c: 11.1821 ± 0.0001 Å
• α: 90°
• β: 110.669 ± 0.001°
• γ: 90°
• Cell volume: 1769.85 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No