Information card for entry 7043193

Structure parameters

• Formula: C28 H32 Cu N6 O12
• Calculated formula: C28 H32 Cu N6 O12
• SMILES: c1cc2C3(c4cccc[n]4[Cu]45([n]2cc1)([OH]3)[n]1ccccc1C(c1cccc[n]41)([OH]5)CC(=O)C)CC(=O)C.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
• Title of publication: Probing the electronic structure of a copper(II) complex with a ligand derived from a rare metal ion-assisted, crossed-aldol reaction of acetone with di-2-pyridyl ketone by cw- and pulse-EPR spectroscopy
• Authors of publication: Perlepes, Spyros P.; Lada, Zoi G.; Sanakis, Yiannis; Raptopoulou, Catherine P.; Psycharis, Vassilis; Mitrikas, George
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 7.6355 ± 0.0001 Å
• b: 19.7062 ± 0.0004 Å
• c: 10.2494 ± 0.0002 Å
• α: 90°
• β: 100.436 ± 0.001°
• γ: 90°
• Cell volume: 1516.68 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0361
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No