Information card for entry 1564036

Structure parameters

• Formula: C32 H35 Cl Cu N6 O9
• Calculated formula: C32 H35 Cl Cu N6 O9
• SMILES: [Cu]12(OC(=O)C)([n]3n(ccc3c3[n]1cccc3)Cc1ccccc1)[n]1c(c3[n]2n(cc3)Cc2ccccc2)cccc1.Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: Five-coordinate [(L2)2CuII(X)]z+ (X = H2O, z = 2; X = N3−, SCN−, NO2−, MeCO2−, Cl−, Br−, z = 1; L2 = 1-benzyl-[3-(2-pyridyl)]pyrazole) complexes: Structural index, EPR and redox potential correlations
• Authors of publication: Mukherjee, Jhumpa; Sengupta, Arunava; Mukherjee, Rabindranath
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119899
• a: 11.962 ± 0.005 Å
• b: 12.712 ± 0.005 Å
• c: 12.988 ± 0.005 Å
• α: 100.54 ± 0.005°
• β: 107.46 ± 0.005°
• γ: 109.854 ± 0.005°
• Cell volume: 1680.3 ± 1.2 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: 0.0488
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No