Information card for entry 4303214

Structure parameters

• Formula: C32 H20 O4
• Calculated formula: C32 H20 O4
• SMILES: C1(=O)C(=O)C(C(=O)C(=O)C1=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
• 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: 13.8607 ± 0.0014 Å
• b: 4.6091 ± 0.0005 Å
• c: 19.1208 ± 0.0019 Å
• α: 90°
• β: 109.922 ± 0.002°
• γ: 90°
• Cell volume: 1148.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No