Information card for entry 1575011

Structure parameters

• Formula: C42 H32 B2 F6 S2
• Calculated formula: C42 H32 B2 F6 S2
• Title of publication: Intramolecular arylsulfide-coordinated diboraanthracenes: effect of B–S coordination on ground-state and excited-state behavior
• Authors of publication: Narita, Hiroki; Virovets, Alexander; Lerner, Hans-Wolfram; Wagner, Matthias; Yamaguchi, Shigehiro
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 8764 - 8771
• a: 13.4613 ± 0.0004 Å
• b: 15.9611 ± 0.0004 Å
• c: 18.0475 ± 0.0005 Å
• α: 88.617 ± 0.002°
• β: 74.222 ± 0.002°
• γ: 75.94 ± 0.002°
• Cell volume: 3616.09 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1367
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No