Information card for entry 7060575

Structure parameters

• Formula: C42 H32 F Fe N3 O
• Calculated formula: C42 H32 F Fe N3 O
• SMILES: [Fe]12345678([c]9([cH]2[cH]4[cH]3[cH]19)[C@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(N[C@@H]1Cc1ccccc1)c1nc3c(nc1c1c2cccc1)cccc3)[cH]1[cH]7[cH]8[cH]6[cH]51.[Fe]12345678([c]9([cH]2[cH]4[cH]3[cH]19)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(N[C@H]1Cc1ccccc1)c1nc3c(nc1c1c2cccc1)cccc3)[cH]1[cH]7[cH]8[cH]6[cH]51
• 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: 22.1869 ± 0.0013 Å
• b: 11.1524 ± 0.0004 Å
• c: 26.3773 ± 0.0016 Å
• α: 90°
• β: 101.554 ± 0.005°
• γ: 90°
• Cell volume: 6394.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No