Information card for entry 1565202

Structure parameters

• Formula: C56 H48 Cd2 N4 O12
• Calculated formula: C56 H48 Cd2 N4 O12
• SMILES: C1(c2ccccc2)=[O][Cd]23([n]4ccc(cc4)C(=O)C)([n]4ccc(cc4)C(=O)C)(O1)[O]=C(c1ccccc1)[O]2[Cd]12([n]4ccc(cc4)C(=O)C)([n]4ccc(cc4)C(=O)C)([O]=C(c4ccccc4)O1)[O]=C(c1ccccc1)[O]32
• Title of publication: Zn(II) and Cd(II) monomer, dimer and polymer compounds coordinated by benzoic acid and 4-acetylpyridine: Synthesis and crystal structures
• Authors of publication: Moreno-Gómez, Laura; Sánchez-Férez, Francisco; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119561
• a: 13.3285 ± 0.0005 Å
• b: 13.3285 ± 0.0005 Å
• c: 27.8077 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4940 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No