Information card for entry 1564035

Structure parameters

• Formula: C30 H26 Cl Cu N7 O6
• Calculated formula: C30 H26 Cl Cu N7 O6
• SMILES: [Cu]123([n]4n(Cc5ccccc5)ccc4c4[n]2cccc4)([n]2n(ccc2c2[n]1cccc2)Cc1ccccc1)[O]=NO3.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: 12.4084 ± 0.0004 Å
• b: 12.8912 ± 0.0004 Å
• c: 13.2892 ± 0.0004 Å
• α: 98.105 ± 0.001°
• β: 111.486 ± 0.001°
• γ: 111.039 ± 0.001°
• Cell volume: 1752.93 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0579
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No