Information card for entry 1512847

Structure parameters

• Formula: C13 H13 Cl Cu N4 O8
• Calculated formula: C13 H13 Cl Cu N4 O8
• SMILES: [Cu]12(OC(=O)C(=[N]1NC(=O)c1[n]2[nH]c(c1)C)c1ccccc1)[OH2].Cl(=O)(=O)(=O)[O-]
• Title of publication: Three new 1D Cu(II) coordination polymers and a binuclear Cu(II) complex of two pyrazole derived Schiff base ligands: Heterocyclic ring substitution and anion dependent structural variations - Spectral studies
• Authors of publication: Saugata Konar; Atanu Jana; Kinsuk Das; Sangita Ray; Sudipta Chatterjee; Susanta Kumar Kar
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 395
• Pages of publication: 1 - 10
• a: 12.6415 ± 0.0016 Å
• b: 21.044 ± 0.003 Å
• c: 28.97 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7706.8 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 73
• Hermann-Mauguin space group symbol: I c a b
• Hall space group symbol: -I 2a 2b
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No