Information card for entry 7060592

Structure parameters

• Formula: C19 H18 N4 O3
• Calculated formula: C19 H18 N4 O3
• SMILES: Oc1c(/C=C/C2=C(C(N(C)[C@@]2(C)OC)=C(C#N)C#N)C#N)cccc1.O
• 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: 10.0578 ± 0.0009 Å
• b: 7.1899 ± 0.0006 Å
• c: 13.1297 ± 0.0009 Å
• α: 90°
• β: 102.178 ± 0.001°
• γ: 90°
• Cell volume: 928.1 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No