Information card for entry 1564038

Structure parameters

• Formula: C32 H29 Br Cl Cu N7 O4
• Calculated formula: C32 H29 Br Cl Cu N7 O4
• SMILES: [Cu]12(Br)([n]3n(ccc3c3[n]2cccc3)Cc2ccccc2)[n]2n(ccc2c2[n]1cccc2)Cc1ccccc1.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: 11.4038 ± 0.0011 Å
• b: 11.4048 ± 0.0011 Å
• c: 13.461 ± 0.0013 Å
• α: 74.81 ± 0.003°
• β: 70.818 ± 0.003°
• γ: 72.847 ± 0.003°
• Cell volume: 1553.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.061
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No