Information card for entry 7720383

Structure parameters

• Formula: C25 H21 B O
• Calculated formula: C25 H21 B 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: 12.179 ± 0.006 Å
• b: 15.248 ± 0.002 Å
• c: 10.385 ± 0.002 Å
• α: 90°
• β: 98.67 ± 0.05°
• γ: 90°
• Cell volume: 1906.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No