Information card for entry 4110407

Structure parameters

• Formula: C26 H14 B O4
• Calculated formula: C26 H14 B O4
• SMILES: [B]12(Oc3ccc4cccc5c4c3c(=[O]1)cc5)Oc1ccc3cccc4ccc(=[O]2)c1c34
• 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: 16.3665 ± 0.0013 Å
• b: 8.7668 ± 0.0007 Å
• c: 13.0351 ± 0.0009 Å
• α: 90°
• β: 103.655 ± 0.005°
• γ: 90°
• Cell volume: 1817.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No