Information card for entry 7060580

Structure parameters

• Formula: C24 H19 F2 N3
• Calculated formula: C24 H19 F2 N3
• SMILES: Fc1cc2N3[C@H]([C@@H](Nc2cc1F)c1ccccc1)c1[nH]c2ccccc2c1CC3.Fc1cc2N3[C@@H]([C@H](Nc2cc1F)c1ccccc1)c1[nH]c2ccccc2c1CC3
• 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: 5.7811 ± 0.0006 Å
• b: 14.4499 ± 0.0013 Å
• c: 22.9945 ± 0.0019 Å
• α: 90°
• β: 94.696 ± 0.008°
• γ: 90°
• Cell volume: 1914.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No