Information card for entry 7056421

Structure parameters

• Formula: C9 H13 Cl2 Cu N3 S
• Calculated formula: C9 H13 Cl2 Cu N3 S
• SMILES: C12=[N](CCCS2)[Cu](Cl)(Cl)[n]2c(cc(C)n12)C
• 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: 7.5613 ± 0.0003 Å
• b: 17.6501 ± 0.0007 Å
• c: 18.5075 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2469.97 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No