Information card for entry 1574251

Structure parameters

• Formula: C16 H19 B N2 O Si
• Calculated formula: C16 H19 B N2 O Si
• SMILES: [Si](OB1c2c(C=NN1c1ccccc1)cccc2)(C)(C)C
• 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: 8.8219 ± 0.0002 Å
• b: 9.3512 ± 0.0002 Å
• c: 10.407 ± 0.0002 Å
• α: 84.139 ± 0.002°
• β: 68.542 ± 0.002°
• γ: 74.66 ± 0.002°
• Cell volume: 770.54 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0288
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• 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