Information card for entry 1564034

Structure parameters

• Formula: C31 H26 Cl Cu N7 O4 S
• Calculated formula: C31 H26 Cl Cu N7 O4 S
• SMILES: [Cu]12([n]3c(c4[n]1n(cc4)Cc1ccccc1)cccc3)([n]1c(c3[n]2n(cc3)Cc2ccccc2)cccc1)N=C=S.Cl(=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: 10.318 ± 0.005 Å
• b: 13.704 ± 0.006 Å
• c: 14.428 ± 0.007 Å
• α: 68.748 ± 0.012°
• β: 75.089 ± 0.014°
• γ: 68.32 ± 0.013°
• Cell volume: 1748.8 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No