Information card for entry 4111289

Structure parameters

• Common name: DBCrown K 2,6-DBBQ
• Chemical name: Dibenzo-18-crown-6 tetrahydrofuran potassium 2,6-di-tert-butylbenzoquinonide, tetrahydrofuran solvate
• Formula: C46 H68 K O11
• Calculated formula: C46 H68 K O11
• 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: 16.238 ± 0.003 Å
• b: 17.76 ± 0.004 Å
• c: 17.19 ± 0.003 Å
• α: 90°
• β: 109.204 ± 0.014°
• γ: 90°
• Cell volume: 4681.5 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No