Information card for entry 1565163

Structure parameters

• Formula: C22 H31 Cl2 N4 O2.5 Zn
• Calculated formula: C22 H31 Cl2 N4 O2.5 Zn
• SMILES: [Zn](Cl)(Cl)[n]1n(c(cc1C)C)CCOCc1c(cccc1)COCCn1[n](c(cc1C)C)[Zn](Cl)(Cl)[n]1n(c(cc1C)C)CCOCc1c(cccc1)COCCn1nc(cc1C)C.O
• Title of publication: Dimeric metallacycles and coordination polymers: Zn(II), Cd(II) and Hg(II) complexes of two positional isomers of a flexible N,O-hybrid bispyrazole derived ligand
• Authors of publication: Soldevila-Sanmartín, Joan; Guerrero, Miguel; Choquesillo-Lazarte, Duane; Giner Planas, José; Pons, Josefina
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119549
• a: 29.965 ± 0.004 Å
• b: 8.0447 ± 0.0012 Å
• c: 23.742 ± 0.004 Å
• α: 90°
• β: 122.071 ± 0.007°
• γ: 90°
• Cell volume: 4849.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No