Information card for entry 1512846

Structure parameters

• Formula: C18 H14 Cu N6 O6
• Calculated formula: C18 H14 Cu N6 O6
• SMILES: [Cu]123(OC(=O)C(=[N]1NC(=O)c1[n]2n(c2[n]3cccc2)c(c1)C)c1ccccc1)ON(=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: 15.0825 ± 0.0006 Å
• b: 8.2354 ± 0.0003 Å
• c: 15.4752 ± 0.0007 Å
• α: 90°
• β: 107.587 ± 0.002°
• γ: 90°
• Cell volume: 1832.34 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No