Information card for entry 7720382

Structure parameters

• Formula: C42 H48 B2 O6
• Calculated formula: C42 H48 B2 O6
• 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: 7.38817 ± 0.00008 Å
• b: 8.93696 ± 0.00009 Å
• c: 14.51044 ± 0.00014 Å
• α: 87.2316 ± 0.0008°
• β: 87.6632 ± 0.0008°
• γ: 84.2853 ± 0.0008°
• Cell volume: 951.594 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No