Information card for entry 4111288

Structure parameters

• Chemical name: [2,2,2]cryptand potassium 2,6-di-tert-butylbenzoquinonide
• Formula: C41 H72 K N2 O11
• Calculated formula: C41 H72 K N2 O11
• SMILES: O=C1C(=CC(=O)C=C1C(C)(C)C)C(C)(C)C.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 10.143 ± 0.01 Å
• b: 31.03 ± 0.02 Å
• c: 15.257 ± 0.013 Å
• α: 90°
• β: 97.6 ± 0.09°
• γ: 90°
• Cell volume: 4760 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1722
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No