Information card for entry 7053991

Structure parameters

• Formula: C26 H26 Cu N4 O10
• Calculated formula: C26 H26 Cu N4 O10
• SMILES: c1c(ccc[n]1[Cu]([n]1cc(ccc1)C)(OC(=O)c1c(N(=O)=O)cccc1)OC(=O)c1c(N(=O)=O)cccc1)C.O.O
• Title of publication: Influence of nitrogen donor ligands on the coordination modes of copper(ii) 2-nitrobenzoate complexes: structures, DFT calculations and magnetic properties
• Authors of publication: Sharma, Raj Pal; Saini, Anju; Monga, Divyakshi; Venugopalan, Paloth; Jezierska, Julia; Ozarowski, Andrew; Ferretti, Valeria
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 437
• a: 8.002 ± 0.0002 Å
• b: 12.2397 ± 0.0003 Å
• c: 14.518 ± 0.0003 Å
• α: 90°
• β: 105.179 ± 0.0011°
• γ: 90°
• Cell volume: 1372.32 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No