Information card for entry 4305273

Structure parameters

• Formula: C42 H46 Cu3 N4 O8
• Calculated formula: C42 H46 Cu3 N4 O8
• SMILES: C1(C)=[O][Cu]234([O]5c6ccccc6C(=[N]6[Cu]75([N](CCC6)=C(c5c([O]27)cccc5)C)[O]=C(C)O4)C)[O]2c4ccccc4C(=[N]4CCC[N]5=C(c6c([O]3[Cu]245O1)cccc6)C)C
• 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: 10.61 ± 0.0006 Å
• b: 19.3364 ± 0.0012 Å
• c: 9.9334 ± 0.0005 Å
• α: 90°
• β: 116.35 ± 0.002°
• γ: 90°
• Cell volume: 1826.19 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No