Information card for entry 4120710

Structure parameters

• Formula: C34 H30 B N0 O4 S8
• Calculated formula: C34 H30 B O4 S8
• SMILES: [B]12([O]=c3cc(SC)c4c(cc(SC)c5c(SC)cc(O1)c3c45)SC)Oc1cc(SC)c3c(SC)cc(SC)c4c(SC)cc(=[O]2)c1c34
• 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: 8.398 ± 0.006 Å
• b: 14.5 ± 0.011 Å
• c: 15.63 ± 0.011 Å
• α: 106.936 ± 0.01°
• β: 101.941 ± 0.01°
• γ: 94.762 ± 0.009°
• Cell volume: 1760 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1903
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No