Information card for entry 1564037

Structure parameters

• Formula: C32 H29 Cl2 Cu N7 O4
• Calculated formula: C32 H29 Cl2 Cu N7 O4
• SMILES: [Cu]12(Cl)([n]3c(c4[n]2n(cc4)Cc2ccccc2)cccc3)[n]2c(c3[n]1n(cc3)Cc1ccccc1)cccc2.Cl(=O)(=O)(=O)[O-].N#CC
• 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: 13.9709 ± 0.0013 Å
• b: 15.0437 ± 0.0015 Å
• c: 15.3931 ± 0.0014 Å
• α: 90°
• β: 106.626 ± 0.003°
• γ: 90°
• Cell volume: 3100 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No