Information card for entry 4111451

Structure parameters

• Common name: BiCych-18-crown-6 K * DNB
• Chemical name: Bis(cyclohexano)-18-crown-6 potassium dinitrobenzene
• Formula: C26 H40 K N2 O10
• Calculated formula: C26 H40 K N2 O10
• SMILES: [K]123456([O]=N(=[O]1)c1ccc(N(=O)=O)cc1)[O]1[C@@H]7[C@H]([O]2CC[O]3CC[O]4[C@@H]2[C@H]([O]5CC[O]6CC1)CCCC2)CCCC7
• 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: 16.027 ± 0.004 Å
• b: 14.913 ± 0.004 Å
• c: 23.619 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5645 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No