Information card for entry 1574722

Structure parameters

• Formula: C44 H54 B2 N4
• Calculated formula: C44 H54 B2 N4
• Title of publication: Synthesis of symmetrical and unsymmetrical cyclic diborenes via NHC-directed C–H borylation
• Authors of publication: Mihm, Cornelius; Kar, Sourav; Sachs, Andreas; Duwe, Dario; Dewhurst, Rian D.; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 11637 - 11643
• a: 13.9101 ± 0.0002 Å
• b: 15.7838 ± 0.0002 Å
• c: 17.893 ± 0.0003 Å
• α: 90°
• β: 104.378 ± 0.002°
• γ: 90°
• Cell volume: 3805.44 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• 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