Information card for entry 7054509

Structure parameters

• Formula: C18 H21 Cl2 N5 Zn
• Calculated formula: C18 H21 Cl2 N5 Zn
• SMILES: [Zn]1(Cl)(Cl)[NH](CC(n2nnc(c2)c2ccccc2)c2ccccc2)CC[NH2]1
• Title of publication: Novel triazole-based ligands and their zinc(ii) and nickel(ii) complexes with a nitrogen donor environment as potential structural models for mononuclear active sites
• Authors of publication: Štefane, Bogdan; Perdih, Franc; Višnjevac, Aleksandar; Požgan, Franc
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 566
• a: 7.927 ± 0.001 Å
• b: 10.615 ± 0.0011 Å
• c: 12.92 ± 0.002 Å
• α: 78.84 ± 0.01°
• β: 74.08 ± 0.02°
• γ: 70.62 ± 0.01°
• Cell volume: 979.9 ± 0.2 ų
• Cell temperature: 295 ± 3 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1878
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No