Information card for entry 4022148

Structure parameters

• Formula: C36 H60 K N2 O7
• Calculated formula: C36 H60 K N2 O7
• SMILES: [K]1234567[O]8CC[O]2CC[N]21CC[O]3CC[O]7CC[N]6(CC8)CC[O]5CC[O]4CC2.c12cc(c(cc1cc(c(c2)C)C)C)C.O1CCCC1
• 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: 11.5437 ± 0.0016 Å
• b: 12.6746 ± 0.0017 Å
• c: 14.955 ± 0.002 Å
• α: 104.157 ± 0.002°
• β: 92.621 ± 0.002°
• γ: 116.839 ± 0.002°
• Cell volume: 1862 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No