Information card for entry 7720381

Structure parameters

• Formula: C42 H52 B2 N4
• Calculated formula: C42 H52 B2 N4
• Title of publication: Fraternal twins: B2O2- or B2N2-doped polycyclic π systems and their formation mechanism via regiodivergent Au-versus amine catalyzed cycloadditions
• Authors of publication: Mittag, Simon M.; Klopf, Jonas; Virovets, Alexander; Peresypkina, Eugenia V.; Lerner, Hans-Wolfram; Helten, Holger; Wagner, Matthias
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 12.2058 ± 0.0007 Å
• b: 12.3636 ± 0.0008 Å
• c: 13.8361 ± 0.0008 Å
• α: 100.277 ± 0.005°
• β: 108.689 ± 0.005°
• γ: 95.334 ± 0.005°
• Cell volume: 1920.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No