Information card for entry 7009029

Structure parameters

• Formula: C45 H44 Cu4 N8 O6
• Calculated formula: C45 H42 Cu4 N8 O6
• SMILES: C1C2=[O]3[Cu]4(Oc5c(C=[N]4C2)cccc5)n2[n](c(c(c2C)Cc2c([n]4n(c2C)[Cu]25[N](CC6C[N]7=Cc8c(cccc8)O[Cu]47[O]2=6)=Cc2ccccc2O5)C)C)[Cu]23[N]1=Cc1c(O2)cccc1
• Title of publication: Tetranuclear copper(II) complexes incorporating short and long metal‒metal separations: synthesis, structure and magnetism †
• Authors of publication: Kruger, Paul E.; Moubaraki, Boujemaa; Fallon, Gary D.; Murray, Keith S.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 713
• a: 14.495 ± 0.003 Å
• b: 17.395 ± 0.002 Å
• c: 16.334 ± 0.002 Å
• α: 90°
• β: 100.98 ± 0.01°
• γ: 90°
• Cell volume: 4043.1 ± 1.1 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections: 1.806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.536
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No