Information card for entry 7056423

Structure parameters

• Formula: C38 H34 Cl4 Cu2 N6 S2
• Calculated formula: C38 H34 Cl4 Cu2 N6 S2
• SMILES: C12=[N](CCCS2)[Cu]2([n]3c(cc(n13)c1ccccc1)c1ccccc1)([Cl][Cu]1([N]3=C(SCCC3)n3c(cc(c4ccccc4)[n]13)c1ccccc1)([Cl]2)Cl)Cl
• Title of publication: Effects of the substituents of pyrazole/thiazine ligands on the magnetic properties of chloro-bridged Cu(II) complexes
• Authors of publication: Torres-García, Pablo; Luna-Giles, Francisco; Garcia, Bernalte; Platas-Iglesias, Carlos; Esteban-Gómez, David; Vinuelas-Zahinos, E.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 8818 - 8827
• a: 6.34 ± 0.005 Å
• b: 15.756 ± 0.005 Å
• c: 19.015 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.637 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1877.9 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No