Information card for entry 4110408

Structure parameters

• Formula: C28 H18 B O4
• Calculated formula: C28 H18 B O4
• SMILES: [B]12([O]=c3ccc4cc(cc5ccc(c3c45)O1)C)[O]=c1ccc3cc(cc4ccc(c1c34)O2)C
• Title of publication: Resonating Valence Bond Ground State in Oxygen-Functionalized Phenalenyl-Based Neutral Radical Molecular Conductors
• Authors of publication: Swadhin K. Mandal; Satyabrata Samanta; Mikhail E. Itkis; Dell W. Jensen; Robert W. Reed; Richard T. Oakley; Fook S. Tham; Bruno Donnadieu; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 1982 - 1994
• a: 7.3847 ± 0.0003 Å
• b: 10.7758 ± 0.0005 Å
• c: 12.6337 ± 0.0006 Å
• α: 95.965 ± 0.001°
• β: 99.323 ± 0.001°
• γ: 99.694 ± 0.001°
• Cell volume: 968.96 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No