Information card for entry 4111734

Structure parameters

• Formula: C32 H30 B N4
• Calculated formula: C32 H30 B N4
• SMILES: [B]12([N](=c3ccc4cc(cc5ccc(c3c45)N1C)C)C)[N](=c1ccc3cc(cc4ccc(c1c34)N2C)C)C
• Title of publication: New Family of Aminophenalenyl-Based Neutral Radical Molecular Conductors: Synthesis, Structure, and Solid State Properties
• Authors of publication: Swadhin K. Mandal; Mikhail E. Itkis; Xiaoliu Chi; Satyabrata Samanta; David Lidsky; Robert W. Reed; Richard T. Oakley; Fook S. Tham; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8185 - 8196
• a: 14.293 ± 0.006 Å
• b: 19.354 ± 0.008 Å
• c: 9.355 ± 0.004 Å
• α: 90°
• β: 103.517 ± 0.014°
• γ: 90°
• Cell volume: 2516.2 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No