Information card for entry 1574515

Structure parameters

• Formula: C86 H112 B4 Br2 Mg4 N8 O3
• Calculated formula: C86 H112 B4 Br2 Mg4 N8 O3
• Title of publication: Alkali metal salts of 1,2,3-benzodiazaborines: platforms for late-stage N-functionalization and metal complexation
• Authors of publication: Wüst, Leonie; Scheuring, Lea; Wellnitz, Tim; Radacki, Krzysztof; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 9934 - 9942
• a: 15.0166 ± 0.0002 Å
• b: 16.5087 ± 0.0003 Å
• c: 19.7579 ± 0.0004 Å
• α: 70.547 ± 0.002°
• β: 74.162 ± 0.002°
• γ: 76.507 ± 0.002°
• Cell volume: 4388.02 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• 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: Yes
• Has Fobs: No