Information card for entry 4111452

Structure parameters

• Common name: (Benzo-15-crown)2K*DNB
• Chemical name: Bis(benzo-15-crown-5)potassium dinitrobenzene
• Formula: C34 H44 K N2 O14
• Calculated formula: C34 H44 K N2 O14
• SMILES: [K]12345678([O]9c%10c([O]4CC[O]3CC[O]2CC[O]1CC9)cccc%10)[O]1c2c([O]8CC[O]7CC[O]6CC[O]5CC1)cccc2.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: 12.1156 ± 0.0006 Å
• b: 12.8981 ± 0.0007 Å
• c: 12.9427 ± 0.0007 Å
• α: 111.682 ± 0.001°
• β: 91.833 ± 0.001°
• γ: 110.057 ± 0.001°
• Cell volume: 1736.03 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No