Information card for entry 2101886

Structure parameters

• Chemical name: Tetrakis(benzoylformato-O,O')-bis(caffeine)dicopper(II) dibenzene solvate
• Formula: C60 H52 Cu2 N8 O16
• Calculated formula: C60 H52 Cu2 N8 O16
• SMILES: C1(C(=O)c2ccccc2)=[O][Cu]234([n]5cn(C)c6C(=O)N(C)C(=O)N(C)c56)[O]=C(O[Cu]4(O1)([n]1cn(C)c4C(=O)N(C)C(=O)N(C)c14)([O]=C(C(=O)c1ccccc1)O2)[O]=C(O3)C(=O)c1ccccc1)C(=O)c1ccccc1.c1ccccc1.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: 12.707 ± 0.004 Å
• b: 13.139 ± 0.003 Å
• c: 9.488 ± 0.003 Å
• α: 93.92 ± 0.03°
• β: 97.81 ± 0.03°
• γ: 72.45 ± 0.02°
• Cell volume: 1495.7 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 299 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 significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No