Information card for entry 4111286

Structure parameters

• Common name: [Crypt Na]+ pCA-
• Chemical name: 2,2,2-Cryptand sodium tetrachlorobenzoquinonide, dichloromethane solvate
• Formula: C25 H38 Cl6 N2 Na O8
• Calculated formula: C25 H38 Cl6 N2 Na O8
• SMILES: ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl.[Na]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.C(Cl)Cl
• 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: 15.96 ± 0.002 Å
• b: 12.3063 ± 0.0019 Å
• c: 17.062 ± 0.002 Å
• α: 90°
• β: 90.431 ± 0.004°
• γ: 90°
• Cell volume: 3351 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No