Information card for entry 7134450

Structure parameters

• Formula: C77 H96 B F12 N3 O Sb2
• Calculated formula: C77 H96 B F12 N3 O Sb2
• Title of publication: Dicationic dibenzo[1,4]azaborine with an open-shell electronic structure
• Authors of publication: Yang, Peiyuan; Chen, Yizhou; Kuroda, Takuma; Morishita, Haruto; Fukumoto, Hiroki; Morita, Masato; Masada, Koichiro; Sasamori, Takahiro; Kubo, Kazuya; Marumoto, Kazuhiro; Inoue, Ryo; Kato, Shin-ichiro; Agou, Tomohiro
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 43
• Pages of publication: 7847 - 7850
• a: 15.2096 ± 0.0004 Å
• b: 16.6088 ± 0.0006 Å
• c: 17.4936 ± 0.0007 Å
• α: 63.221 ± 0.004°
• β: 81.517 ± 0.003°
• γ: 89.492 ± 0.003°
• Cell volume: 3893.7 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No