Information card for entry 4111454

Structure parameters

• Chemical name: Bis(18-crown-6 potassium) dinitrobenzene
• Formula: C30 H52 K2 N2 O16
• Calculated formula: C30 H52 K2 N2 O16
• SMILES: [K]123456([O]=N(=[O]1)c1ccc(N7=[O][K]89%10%11%12([O]=7)[O]7CC[O]%12CC[O]%11CC[O]%10CC[O]9CC[O]8CC7)cc1)[O]1CC[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC1
• Title of publication: "Separated" versus "Contact" Ion-Pair Structures in Solution from Their Crystalline States: Dynamic Effects on Dinitrobenzenide as a Mixed-Valence Anion
• Authors of publication: Jian-Ming Lü; Sergiy V. Rosokha; Sergey V. Lindeman; Ivan S. Neretin; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1797 - 1809
• a: 20.411 ± 0.003 Å
• b: 8.3205 ± 0.0012 Å
• c: 22.718 ± 0.004 Å
• α: 90°
• β: 103.938 ± 0.004°
• γ: 90°
• Cell volume: 3744.6 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No