Information card for entry 4101950

Structure parameters

• Formula: C72.6 H53.2 B2 Cl1.2 N2 O2
• Calculated formula: C72.6 H53.2 B2 Cl1.2 N2 O2
• Title of publication: Resonating Valence Bond and σ-Charge Density Wave Phases in a Benzannulated Phenalenyl Radical
• Authors of publication: Pradip Bag; Mikhail E. Itkis; Sushanta K. Pal; Bruno Donnadieu; Fook S. Tham; Hyunsoo Park; John A. Schlueter; Theo Siegrist; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2684 - 2694
• a: 26.407 ± 0.004 Å
• b: 18.084 ± 0.003 Å
• c: 24.867 ± 0.004 Å
• α: 90°
• β: 113.731 ± 0.008°
• γ: 90°
• Cell volume: 10871 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No