Information card for entry 4022150

Structure parameters

• Formula: C18 H24
• Calculated formula: C18 H24
• SMILES: c1(c2c(c(c(C)c(c2c(c(c1C)C)C)C)C)C)C
• 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: 11.155 ± 0.018 Å
• b: 7.505 ± 0.013 Å
• c: 16.57 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No