Information card for entry 7005149

Structure parameters

• Formula: C18 H20 Cl4 Cu N6 S2
• Calculated formula: C18 H20 Cl4 Cu N6 S2
• SMILES: s1c(n[n+](c1)C)Nc1ccccc1.s1c(n[n+](c1)C)Nc1ccccc1.[Cu](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Complexation versus thiadiazole formation for reactions of thiosemicarbazides with copper(II).
• Authors of publication: López-Torres, Elena; Cowley, Andrew R.; Dilworth, Jonathan R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 12
• Pages of publication: 1194 - 1196
• a: 7.39 ± 0.0002 Å
• b: 9.9448 ± 0.0002 Å
• c: 16.1842 ± 0.0003 Å
• α: 80.9969 ± 0.001°
• β: 88.6086 ± 0.001°
• γ: 85.1073 ± 0.0009°
• Cell volume: 1170.4 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No