Information card for entry 4112149

Structure parameters

• Formula: C40 H28 B N2 O2
• Calculated formula: C40 H28 B N2 O2
• SMILES: [B]12([N](=c3ccc4cccc5c4c3c(O1)cc5)Cc1ccccc1)[N](=c1ccc3cccc4ccc(O2)c1c34)Cc1ccccc1
• Title of publication: Synthesis, Structure and Physical Properties of the First One-Dimensional Phenalenyl-Based Neutral Radical Molecular Conductor
• Authors of publication: S. K. Pal; M. E. Itkis; R. W. Reed; R. T. Oakley; A. W. Cordes; F. S. Tham; T. Siegrist; R. C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1478 - 1484
• a: 23.386 ± 0.002 Å
• b: 5.7326 ± 0.0006 Å
• c: 20.963 ± 0.002 Å
• α: 90°
• β: 97.782 ± 0.002°
• γ: 90°
• Cell volume: 2784.5 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No