Information card for entry 7054511

Structure parameters

• Formula: C24 H29 Cl2 N5 Ni O2
• Calculated formula: C24 H29 Cl2 N5 Ni O2
• SMILES: [Ni]12(Cl)(Cl)([OH]C)[n]3nc(cn3C(c3ccccc3)C[NH]1Cc1[n]2cccc1)c1ccccc1.CO
• 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: 6.4217 ± 0.0001 Å
• b: 11.6331 ± 0.0002 Å
• c: 34.4621 ± 0.0008 Å
• α: 89.715 ± 0.002°
• β: 85.211 ± 0.002°
• γ: 82.58 ± 0.002°
• Cell volume: 2543.95 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No