Information card for entry 7133975

Structure parameters

• Chemical name: 6Bz-Ph
• Formula: C53.5 H59 B2 Cl5 N4 ed en ez lv so sq t ue
• Calculated formula: C53 H58 B2 Cl4 N4
• Title of publication: One-step selective synthesis of doubly and triply fused chiral boroloborole derivatives
• Authors of publication: Bohlen, Josina L.; Wieprecht, Nele; Arrowsmith, Merle; Häfner, Alena; Neder, Marco; Braunschweig, Holger
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 12.6381 ± 0.0003 Å
• b: 12.7947 ± 0.0003 Å
• c: 15.916 ± 0.0002 Å
• α: 98.836 ± 0.001°
• β: 91.476 ± 0.001°
• γ: 98.891 ± 0.002°
• Cell volume: 2509.3 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 13
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• 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