Information card for entry 4111290

Structure parameters

• Chemical name: 2,2,2-Cryptand potassium 2,5-di-t-butyl-benzoquinonide,
• Formula: C32 H56 K N2 O8
• Calculated formula: C32 H56 K N2 O8
• SMILES: [K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.O=C1C=C(C(C)(C)C)C(=O)C=C1C(C)(C)C
• 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: 9.454 ± 0.004 Å
• b: 10.051 ± 0.004 Å
• c: 20.335 ± 0.007 Å
• α: 80.13 ± 0.04°
• β: 84.59 ± 0.03°
• γ: 67.58 ± 0.03°
• Cell volume: 1758.9 ± 1.3 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: 0.0542
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No