Information card for entry 2101881

Structure parameters

• Chemical name: Tetrakis(μ-benzoylformato-O,O')-bis(pyridine) dicopper(II)
• Formula: C42 H30 Cu2 N2 O12
• Calculated formula: C42 H30 Cu2 N2 O12
• SMILES: [n]1(ccccc1)[Cu]1234[O]=C(C(=O)c5ccccc5)O[Cu]4([n]4ccccc4)([O]=C(C(=O)c4ccccc4)O1)(OC(=[O]3)C(=O)c1ccccc1)[O]=C(O2)C(=O)c1ccccc1
• Title of publication: Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates
• Authors of publication: Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 654 - 661
• a: 10.014 ± 0.005 Å
• b: 10.383 ± 0.007 Å
• c: 18.845 ± 0.007 Å
• α: 90°
• β: 92.99 ± 0.04°
• γ: 90°
• Cell volume: 1956.7 ± 1.8 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.0581
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No