Information card for entry 7060594

Structure parameters

• Formula: C56 H53 Cl2 Fe N3
• Calculated formula: C56 H53 Cl2 Fe N3
• SMILES: [Fe]12(Cl)(Cl)[n]3c(C(=[N]1c1c(cc(cc1C)C1c4c(CCc5c1cccc5)cccc4)C1c4c(CCc5c1cccc5)cccc4)C)cccc3C(=[N]2c1c(CC)cccc1CC)C
• 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: 16.5236 ± 0.0001 Å
• b: 19.3475 ± 0.0001 Å
• c: 31.8128 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10170.2 ± 0.1 ų
• Cell temperature: 169.98 ± 0.13 K
• Ambient diffraction temperature: 169.98 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No