Information card for entry 4305274

Structure parameters

• Formula: C42 H40 Cu3 F6 N4 O8
• Calculated formula: C42 H40 Cu3 F6 N4 O8
• SMILES: [N]12CCC[N]3[Cu]452[O](c2c(C=1C)cccc2)[Cu]12([O]=C(C(F)(F)F)O[Cu]678[N](=C(c9c(cccc9)[O]18)C)CCC[N]6=C(c1c([O]27)cccc1)C)(OC(C(F)(F)F)=[O]5)[O]4c1ccccc1C=3C
• Title of publication: Synthesis of Two New Linear Trinuclear CuII Complexes: Mechanism of Magnetic Coupling through Hybrid B3LYP Functional and CShM Studies
• Authors of publication: Santarupa Thakurta; Joy Chakraborty; Georgina Rosair; Javier Tercero; M. Salah El Fallah; Eugenio Garribba; Samiran Mitra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6227 - 6235
• a: 12.4695 ± 0.0012 Å
• b: 10.6836 ± 0.0009 Å
• c: 14.9603 ± 0.0013 Å
• α: 90°
• β: 97.393 ± 0.005°
• γ: 90°
• Cell volume: 1976.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No