Information card for entry 7704600

Structure parameters

• Formula: C25 H20 N8 S
• Calculated formula: C25 H20 N8 S
• SMILES: c1(sc2ccccc2n1)N(Cc1cn(nn1)c1ccccc1)Cc1cn(nn1)c1ccccc1
• Title of publication: Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands.
• Authors of publication: Pantalon Juraj, Natalija; Krklec, Marko; Novosel, Tiana; Perić, Berislav; Vianello, Robert; Raić-Malić, Silvana; Kirin, Srećko I
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 9002 - 9015
• a: 15.1305 ± 0.0007 Å
• b: 10.1117 ± 0.0003 Å
• c: 29.952 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4582.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0996
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.2784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No