Information card for entry 7011533

Structure parameters

• Formula: C72 H40 Cu3 F6 N10 O16 S2
• Calculated formula: C72 H40 Cu3 F6 N10 O16 S2
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([O]2C3=C(O[Cu]452([n]2cccc6ccc7ccc[n]4c7c26)[O](C2=C(O5)C(=O)C(=O)C2=O)[Cu]24([n]5cccc6ccc7ccc[n]2c7c56)[n]2cccc5ccc6ccc[n]4c6c25)C(=O)C(=O)C3=O)[n]2cccc3ccc4ccc[n]1c4c23.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Syntheses, crystal structures and magnetic properties of di- and trinuclear croconato-bridged copper(ii) complexes
• Authors of publication: Castro, Isabel; Calatayud, María Luisa; Lloret, Francesc; Sletten, Jorunn; Julve, Miguel
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 2397
• a: 28.2425 ± 0.0006 Å
• b: 10.9029 ± 0.0005 Å
• c: 21.8194 ± 0.0009 Å
• α: 90°
• β: 102.604 ± 0.002°
• γ: 90°
• Cell volume: 6556.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2315
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No