Information card for entry 1565161

Structure parameters

• Formula: C44 H60 Cd2 Cl4 N8 O4
• Calculated formula: C44 H60 Cd2 Cl4 N8 O4
• SMILES: c1(C)cc(C)n2CCOCc3ccc(cc3)COCCn3[n](c(cc3C)C)[Cd]([n]3c(C)cc(C)n3CCOCc3ccc(cc3)COCCn3[n]([Cd]([n]12)(Cl)Cl)c(cc3C)C)(Cl)Cl
• 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: 9.5328 ± 0.0008 Å
• b: 19.3 ± 0.0016 Å
• c: 13.5436 ± 0.0011 Å
• α: 90°
• β: 97.179 ± 0.002°
• γ: 90°
• Cell volume: 2472.3 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.72929 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No