Information card for entry 4307151

Structure parameters

• Formula: C26 H20 Cu2 N4 O12
• Calculated formula: C26 H20 Cu2 N4 O12
• SMILES: [Cu]123([n]4c(c5[n]3cccc5)cccc4)[O]([Cu]34([n]5c(c6[n]4cccc6)cccc5)[O]1C(=O)C(O)(O)C(=O)O3)C(=O)C(O)(O)C(=O)O2
• Title of publication: Tetrahydroxy-p-benzoquinone as a Source of Polydentate O-Donor Ligands. Synthesis, Crystal Structure, and Magnetic Properties of the [Cu(bpy)(dhmal)]2 Dimer and the Two-Dimensional [{SiW12O40}{Cu2(bpy)2(H2O)(ox)}2].16H2O Inorganic-Metalorganic Hybrid
• Authors of publication: Santiago Reinoso; Pablo Vitoria; Leire San Felices; Ainara Montero; Luis Lezama; Juan M. Gutiérrez-Zorrilla
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1237 - 1249
• a: 8.4965 ± 0.0006 Å
• b: 9.3315 ± 0.0011 Å
• c: 9.7891 ± 0.001 Å
• α: 60.807 ± 0.011°
• β: 68.977 ± 0.008°
• γ: 88.397 ± 0.007°
• Cell volume: 622.07 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation probe: x-ray
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No