Information card for entry 4303216

Structure parameters

• Formula: C84 H132 Na O16
• Calculated formula: C84 H132 Na O16
• SMILES: [Na]12([O](C)CC[O]1C)[O](C)CC[O]2C.[O-]C1C([O-])C(C(=O)C(=O)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)=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.COCCOC.COCCOC
• 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: 16.077 ± 0.003 Å
• b: 16.242 ± 0.003 Å
• c: 18.788 ± 0.004 Å
• α: 64.52 ± 0.03°
• β: 72.45 ± 0.03°
• γ: 88.43 ± 0.03°
• Cell volume: 4193 ± 2 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: 0.2024
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No