Information card for entry 7720378

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: 8.6048 ± 0.0003 Å
• b: 15.4358 ± 0.0006 Å
• c: 16.1661 ± 0.0005 Å
• α: 61.684 ± 0.004°
• β: 82.883 ± 0.003°
• γ: 84.374 ± 0.003°
• Cell volume: 1873.83 ± 0.13 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 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: 0.1375
• Residual factor for significantly intense reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.3844
• Weighted residual factors for all reflections included in the refinement: 0.4031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.781
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No