Information card for entry 1574725

Structure parameters

• Formula: C66 H82 B3 I N6
• Calculated formula: C66 H82 B3 I N6
• 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: 15.6024 ± 0.0003 Å
• b: 21.2733 ± 0.0002 Å
• c: 21.6009 ± 0.0003 Å
• α: 90°
• β: 93.274 ± 0.002°
• γ: 90°
• Cell volume: 7157.95 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0907
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2109
• 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: Yes
• Has Fobs: No