Information card for entry 4109480

Structure parameters

• Formula: C44 H47 B N3 O2
• Calculated formula: C44 H47 B N3 O2
• Title of publication: Phenalenyl-Based Neutral Radical Molecular Conductors: Substituent Effects on Solid-State Structures and Properties
• Authors of publication: Sushanta K. Pal; Mikhail E. Itkis; Fook S. Tham; Robert W. Reed; Richard T. Oakley; Bruno Donnadieu; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7163 - 7174
• a: 11.6514 ± 0.0016 Å
• b: 13.2224 ± 0.0018 Å
• c: 13.568 ± 0.003 Å
• α: 106.025 ± 0.004°
• β: 105.873 ± 0.004°
• γ: 110.198 ± 0.003°
• Cell volume: 1720.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No