Information card for entry 4111453

Structure parameters

• Common name: CryptK * DNB
• Chemical name: Potassium(cryptand) dinitrobenzene
• Formula: C24 H40 K N4 O10
• Calculated formula: C24 H40 K N4 O10
• SMILES: [K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O=N(=O)c1ccc(N(=O)=O)cc1
• 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: 18.232 ± 0.0009 Å
• b: 11.6937 ± 0.0006 Å
• c: 13.9494 ± 0.0007 Å
• α: 90°
• β: 107.036 ± 0.001°
• γ: 90°
• Cell volume: 2843.5 ± 0.2 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: 0.0452
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No