Information card for entry 7060587

Structure parameters

• Chemical name: 3,5-Dichloro-1H-1,2,4-triazole
• Formula: C2 H Cl2 N3
• Calculated formula: C2 H Cl2 N3
• SMILES: n1[nH]c(nc1Cl)Cl
• Title of publication: Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity
• Authors of publication: Kordestani, Nazanin; Amiri Rudbari, Hadi; Correia, Isabel; Valente, Andreia; Côrte-Real, Leonor; Islam, Mohammad Khairul; Micale, Nicola; Braun, Jason D.; Herbert, David E.; Tumanov, Nikolay; Wouters, Johan; Enamullah, Mohammed
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 9163 - 9180
• a: 11.409 ± 0.0007 Å
• b: 11.409 ± 0.0007 Å
• c: 6.5079 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 733.61 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 190
• Hermann-Mauguin space group symbol: P -6 2 c
• Hall space group symbol: P -6c -2c
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No