Information card for entry 1574720

Structure parameters

• Formula: C29 H35 B I2 N2
• Calculated formula: C29 H35 B I2 N2
• 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: 8.2052 ± 0.0001 Å
• b: 10.8597 ± 0.0002 Å
• c: 16.6641 ± 0.0003 Å
• α: 81.45 ± 0.001°
• β: 76.195 ± 0.002°
• γ: 82.52 ± 0.001°
• Cell volume: 1419 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• 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