Information card for entry 7054309

Structure parameters

• Formula: C10 H15 Cu N O9
• Calculated formula: C10 H15 Cu N O9
• SMILES: [Cu](OC(=O)c1c(NC(=O)C)cc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Synthesis, structure and catalytic applications of amidoterephthalate copper complexes in the diastereoselective Henry reaction in aqueous medium
• Authors of publication: Karmakar, Anirban; Hazra, Susanta; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 4837
• a: 7.558 ± 0.001 Å
• b: 9.2626 ± 0.0013 Å
• c: 10.536 ± 0.0014 Å
• α: 104.104 ± 0.004°
• β: 90.218 ± 0.004°
• γ: 96.517 ± 0.005°
• Cell volume: 710.35 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No