Information card for entry 1575008

Structure parameters

• Formula: C81 H70 B4 Cl2 S4
• Calculated formula: C81 H70 B4 Cl2 S4
• 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: 16.014 ± 0.0003 Å
• b: 14.2052 ± 0.0002 Å
• c: 15.6151 ± 0.0003 Å
• α: 90°
• β: 106.374 ± 0.002°
• γ: 90°
• Cell volume: 3408.09 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No