Information card for entry 2101883

Structure parameters

• Chemical name: Tetrakis(μ-benzoylformato-O,O')-bis(3-picoline)dicopper(II) monobenzene solvate
• Formula: C50 H40 Cu2 N2 O12
• Calculated formula: C50 H40 Cu2 N2 O12
• SMILES: [Cu]1234([Cu](OC(=[O]1)C(=O)c1ccccc1)(OC(=[O]2)C(=O)c1ccccc1)(OC(=[O]3)C(=O)c1ccccc1)(OC(=[O]4)C(=O)c1ccccc1)[n]1cc(C)ccc1)[n]1cc(C)ccc1.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: 21.267 ± 0.004 Å
• b: 10.568 ± 0.003 Å
• c: 21.45 ± 0.003 Å
• α: 90°
• β: 104.83 ± 0.01°
• γ: 90°
• Cell volume: 4660.3 ± 1.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 299 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 significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0446
• Goodness-of-fit parameter for significantly intense reflections: 1.45
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No