Information card for entry 7053990

Structure parameters

• Chemical name: aqua-bis(4-methylpyridine)-bis(3-nitrobenzoate) copper(ii)
• Formula: C26 H22 Cu N4 O8
• Calculated formula: C26 H22 Cu N4 O8
• SMILES: [Cu]12([n]3ccc(cc3)C)([n]3ccc(cc3)C)(OC(=[O]1)c1c(N(=O)=O)cccc1)OC(=[O]2)c1c(N(=O)=O)cccc1
• 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: 7.8506 ± 0.0001 Å
• b: 21.874 ± 0.0004 Å
• c: 8.1508 ± 0.0002 Å
• α: 90°
• β: 103.012 ± 0.0006°
• γ: 90°
• Cell volume: 1363.75 ± 0.05 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: 0.0472
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No