Information card for entry 4120711

Structure parameters

• Formula: C43 H47.5 B N0.5 O4 S8
• Calculated formula: C43 H47.5 B N0.5 O4 S8
• Title of publication: Synthesis of Tetrachalcogenide-Substituted Phenalenyl Derivatives: Preparation and Solid-State Characterization of Bis(3,4,6,7-tetrathioalkyl-phenalenyl)boron Radicals
• Authors of publication: Pradip Bag; Sushanta K. Pal; Mikhail E. Itkis; Arindam Sarkar; Fook S. Tham; Bruno Donnadieu; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12936 - 12939
• a: 35.4748 ± 0.0011 Å
• b: 9.1858 ± 0.0003 Å
• c: 30.5791 ± 0.0009 Å
• α: 90°
• β: 122.371 ± 0.001°
• γ: 90°
• Cell volume: 8416.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No