Information card for entry 4303217

Structure parameters

• Formula: C46 H58 N4 O7 S3
• Calculated formula: C46 H58 N4 O7 S3
• SMILES: C1(C(=O)C(=O)C(C(=O)C1=O)=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(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: 21.092 ± 0.004 Å
• b: 8.0588 ± 0.0016 Å
• c: 26.781 ± 0.005 Å
• α: 90°
• β: 101.31 ± 0.03°
• γ: 90°
• Cell volume: 4463.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1556
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No