Information card for entry 4111285

Structure parameters

• Common name: [DBCrown K]+ BQ-
• Chemical name: Dibenzo-18-crown-6 potassium benzoquinonide
• Formula: C26 H28 K O8
• Calculated formula: C26 H28 K O8
• SMILES: [K]12345[O]6CC[O]1CC[O]2c1c([O]3CC[O]4CC[O]5c2ccccc62)cccc1.O=C1C=CC(=O)C=C1
• Title of publication: Quinones as Electron Acceptors. X-Ray Structures, Spectral (EPR, UV-vis) Characteristics and Electron-Transfer Reactivities of Their Reduced Anion Radicals as Separated vs Contact Ion Pairs
• Authors of publication: Jian-Ming Lü; Sergiy V. Rosokha; Ivan S. Neretin; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16708 - 16719
• a: 15.283 ± 0.003 Å
• b: 15.283 ± 0.003 Å
• c: 9.112 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1843.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No