Information card for entry 1512765

Structure parameters

• Formula: C21 H21 Cl2 Cu N5 O8
• Calculated formula: C21 H21 Cl2 Cu N5 O8
• SMILES: [Cu]123([N](=Cc4[n]1cccc4)CC(C)(c1ncccc1)C[N]2=Cc1[n]3cccc1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Copper(II) complexes of symmetric and asymmetric bis(imine) ligands: Tuning the Cu(I)/Cu(II) redox couple
• Authors of publication: Anna Jozwiuk; Zhaodong Wang; Douglas R. Powell; Robert P. Houser
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 415 - 422
• a: 9.183 ± 0.004 Å
• b: 10.365 ± 0.004 Å
• c: 12.064 ± 0.005 Å
• α: 88.416 ± 0.008°
• β: 84.424 ± 0.01°
• γ: 85.125 ± 0.012°
• Cell volume: 1138.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No