Information card for entry 4022144

Structure parameters

• Formula: C30 H48 K O8
• Calculated formula: C30 H48 K O8
• SMILES: c1cccc2ccccc12.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• 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: 8.134 ± 0.006 Å
• b: 9.116 ± 0.008 Å
• c: 12.165 ± 0.011 Å
• α: 95.2 ± 0.08°
• β: 106.5 ± 0.05°
• γ: 113.31 ± 0.08°
• Cell volume: 772.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2108
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No