Information card for entry 1575009

Structure parameters

• Formula: C63 H42 B2 Cl2 F6 S2
• Calculated formula: C63 H42 B2 Cl2 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: 8.0487 ± 0.0003 Å
• b: 11.461 ± 0.0004 Å
• c: 13.8943 ± 0.0004 Å
• α: 83.718 ± 0.002°
• β: 78.136 ± 0.003°
• γ: 84.362 ± 0.003°
• Cell volume: 1243 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No