Information card for entry 4303215

Structure parameters

• Formula: C84 H124 K O12
• Calculated formula: C84 H124 K O12
• SMILES: [K]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1(C(=O)C(=O)C(C(=O)C1=O)=C(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)=C(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C
• Title of publication: Building Blocks for Molecule-Based Magnets: Radical Anions and Dianions of Substituted 3,6-Dimethylenecyclohexane-1,2,4,5-tetrones as Paramagnetic Bridging Ligands
• Authors of publication: Andrzej W. Misiołek; Andrew S. Ichimura; Robert A. Gentner; Rui H. Huang; Vanessa P. McCaffrey; James E. Jackson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9005 - 9017
• a: 9.5055 ± 0.0002 Å
• b: 13.0026 ± 0.0003 Å
• c: 17.1668 ± 0.0003 Å
• α: 77.2809 ± 0.0011°
• β: 85.5001 ± 0.0012°
• γ: 77.6417 ± 0.001°
• Cell volume: 2020.63 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.3117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No