Information card for entry 4502734

Structure parameters

• Formula: C20 H32 Cu2 N4 O17
• Calculated formula: C20 H14 Cu2 N4 O17
• SMILES: [Cu]12([n]3cc[n]4[Cu]5([n]6c(cccc6)c4c3c3cccc[n]13)OC(=O)CC(=O)O5)OC(=O)CC(=O)O2.O.O.O.O.O.O.O.O.O
• Title of publication: Novel Malonate-Containing Coordination Compounds with Ligands Having N- and NO-Donors: Synthesis, Structures, and Magnetic Properties
• Authors of publication: Delgado, Fernando S.; Jiménez, Claudio A.; Lorenzo-Luis, Pablo; Pasán, Jorge; Fabelo, Oscar; Cañadillas-Delgado, Laura; Lloret, Frances; Julve, Miguel; Ruiz-Pérez, Catalina
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 599
• a: 7.2818 ± 0.0004 Å
• b: 11.8131 ± 0.0012 Å
• c: 17.4336 ± 0.0013 Å
• α: 74.138 ± 0.008°
• β: 82.298 ± 0.006°
• γ: 86.668 ± 0.006°
• Cell volume: 1429.2 ± 0.2 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: 0.1052
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No