Information card for entry 7720368

Structure parameters

• Formula: C38 H42 B2 N2 O
• Calculated formula: C38 H42 B2 N2 O
• 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: 8.5765 ± 0.001 Å
• b: 11.4078 ± 0.0014 Å
• c: 17.81 ± 0.002 Å
• α: 90.064 ± 0.01°
• β: 95.466 ± 0.011°
• γ: 110.718 ± 0.011°
• Cell volume: 1621.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1222
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.684
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No