Information card for entry 1512845

Structure parameters

• Formula: C14 H14 N4 O3
• Calculated formula: C14 H14 N4 O3
• SMILES: n1c(C(=O)N/N=C(c2ccccc2)\C(=O)OC)cc(C)[nH]1
• 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: 9.2653 ± 0.0004 Å
• b: 12.7937 ± 0.0006 Å
• c: 12.397 ± 0.0005 Å
• α: 90°
• β: 97.675 ± 0.002°
• γ: 90°
• Cell volume: 1456.34 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No