Information card for entry 4109481

Structure parameters

• Formula: C84 H88 B2 N4 O4
• Calculated formula: C84 H88 B2 N4 O4
• 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: 17.7417 ± 0.0006 Å
• b: 14.1192 ± 0.0005 Å
• c: 25.9092 ± 0.0009 Å
• α: 90°
• β: 99.119 ± 0.001°
• γ: 90°
• Cell volume: 6408.2 ± 0.4 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: 0.074
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1413
• 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