Information card for entry 2101885

Structure parameters

• Chemical name: Bis(2,3-dimethylpyridinium) tetrakis(μ-benzoylformato-O,O')-bis(chloride) dicopper(II) dibenzene solvate
• Formula: C58 H52 Cl2 Cu2 N2 O12
• Calculated formula: C58 H52 Cl2 Cu2 N2 O12
• SMILES: [nH+]1c(C)c(ccc1)C.O1[Cu]234(Cl)[O]=C(C(=O)c5ccccc5)O[Cu]4([O]=C1C(=O)c1ccccc1)(OC(=[O]3)C(=O)c1ccccc1)([O]=C(O2)C(=O)c1ccccc1)Cl.c1ccccc1.c1ccccc1.[nH+]1c(C)c(C)ccc1
• 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: 14.332 ± 0.001 Å
• b: 10.855 ± 0.001 Å
• c: 17.719 ± 0.001 Å
• α: 90°
• β: 91 ± 0.01°
• γ: 90°
• Cell volume: 2756.2 ± 0.4 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 6
• 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: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0476
• Goodness-of-fit parameter for significantly intense reflections: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No