Information card for entry 7207917

Structure parameters

• Formula: C34 H30 B O4 S4
• Calculated formula: C34 H30 B O4 S4
• SMILES: [B]12([O]=c3cc(SCC)c4cccc5c(cc(O1)c3c45)SCC)[O]=c1cc(SCC)c3cccc4c(cc(O2)c1c34)SCC
• Title of publication: Sulfur and selenium substituted spiro-biphenalenyl-boron neutral radicals
• Authors of publication: Sarkar, Arindam; Pal, Sushanta K.; Itkis, Mikhail E.; Tham, Fook S.; Haddon, Robert C.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 17
• Pages of publication: 8245
• a: 19.019 ± 0.004 Å
• b: 8.5496 ± 0.0016 Å
• c: 18.248 ± 0.003 Å
• α: 90°
• β: 106.965 ± 0.004°
• γ: 90°
• Cell volume: 2838.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No