Information card for entry 7005148

Structure parameters

• Formula: C18 H24 Cu N6 S2
• Calculated formula: C18 H24 Cu N6 S2
• SMILES: C1(=N[N](C)(C)[Cu]2(S1)[N](C)(C)N=C(Nc1ccccc1)S2)Nc1ccccc1
• 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: 11.8923 ± 0.0004 Å
• b: 5.5608 ± 0.0002 Å
• c: 15.7983 ± 0.0005 Å
• α: 90°
• β: 99.3695 ± 0.0014°
• γ: 90°
• Cell volume: 1030.81 ± 0.06 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: 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: 0.0478
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No