Information card for entry 7053992

Structure parameters

• Chemical name: bis(mu2-(2-hydroxyethylamino ethanolato)-bis(2-nitrobenzoate)-di copper(II)dihydrate
• Formula: C26 H40 Cu2 N4 O16
• Calculated formula: C26 H40 Cu2 N4 O16
• SMILES: C1C[O]2[Cu]3([N]1(CCO)CC[OH]3)([O]1CC[N]3(CCO)CC[OH][Cu]213OC(=O)c1c(N(=O)=O)cccc1)OC(=O)c1c(N(=O)=O)cccc1.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: 7.6633 ± 0.0002 Å
• b: 27.2585 ± 0.0007 Å
• c: 8.584 ± 0.0002 Å
• α: 90°
• β: 117.584 ± 0.0011°
• γ: 90°
• Cell volume: 1589.29 ± 0.07 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: 0.0538
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No