Information card for entry 7053079

Structure parameters

• Formula: C28 H22 Cu N4 O6
• Calculated formula: C28 H22 Cu N4 O6
• SMILES: [n]1(cn(cc1)C)[Cu]12([n]3cn(cc3)C)([O]=C3C(=CC(=O)c4ccccc34)O1)[O]=C1C(=CC(=O)c3ccccc13)O2
• Title of publication: Electrochemical synthesis and structural characterization of homoleptic and heteroleptic cobalt, nickel, copper, zinc and cadmium compounds with the 2-hydroxy-1,4-naphthoquinone ligand
• Authors of publication: Casanova, Isabel; Sousa-Pedrares, Antonio; Viqueira, Joaquin; Durán, María L.; Romero, Jaime; Sousa, Antonio; García-Vázquez, José A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 8
• Pages of publication: 2303
• a: 8.2341 ± 0.0001 Å
• b: 8.2839 ± 0.0002 Å
• c: 11.321 ± 0.0001 Å
• α: 69.656 ± 0.001°
• β: 72.198 ± 0.001°
• γ: 61.084 ± 0.001°
• Cell volume: 624.801 ± 0.019 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No