Information card for entry 4022155

Structure parameters

• Formula: C99 H147 Cs3 O6
• Calculated formula: C99 H147 Cs3 O6
• Title of publication: The Question of Aromaticity in Open-Shell Cations and Anions as Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons
• Authors of publication: Sergiy V. Rosokha; Jay K. Kochi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9357 - 9365
• a: 12.6202 ± 0.0019 Å
• b: 19.053 ± 0.003 Å
• c: 21.386 ± 0.003 Å
• α: 109.816 ± 0.003°
• β: 93.923 ± 0.003°
• γ: 98.228 ± 0.003°
• Cell volume: 4750.3 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1678
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No