Information card for entry 1565160

Structure parameters

• Formula: C44 H60 Cl4 N8 O4 Zn2
• Calculated formula: C44 H60 Cl4 N8 O4 Zn2
• SMILES: c1(C)cc(C)[n]2n1CCOCc1ccc(cc1)COCCn1c(C)cc(C)[n]1[Zn]([n]1c(cc(C)n1CCOCc1ccc(cc1)COCCn1c(C)cc(C)[n]1[Zn]2(Cl)Cl)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: 9.503 ± 0.0004 Å
• b: 19.1113 ± 0.0009 Å
• c: 13.3218 ± 0.0006 Å
• α: 90°
• β: 96.203 ± 0.002°
• γ: 90°
• Cell volume: 2405.27 ± 0.19 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: 0.0466
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.72932 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No