Information card for entry 7159634

Structure parameters

• Formula: C26 H20 Cl4 F N2 O P Pd S
• Calculated formula: C26 H20 Cl4 F N2 O P Pd S
• SMILES: [Pd]12(Cl)[S]=P(C(N2C(=O)c2[n]1cccc2)c1ccc(F)cc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: (Aminoalkyl)diphenylphosphine sulfides: synthesis and application as building blocks in the design of multidentate ligands for cytotoxic Pd(II) complexes.
• Authors of publication: Konovalov, Aleksandr V.; Churusova, Svetlana G.; Aleksanyan, Diana V.; Rybalkina, Ekaterina Yu; Aksenova, Svetlana A.; Peregudov, Alexander S.; Klemenkova, Zinaida S.; Kozlov, Vladimir A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 41
• Pages of publication: 8379 - 8392
• a: 9.4217 ± 0.0003 Å
• b: 15.3527 ± 0.0005 Å
• c: 19.3509 ± 0.0005 Å
• α: 90°
• β: 95.303 ± 0.001°
• γ: 90°
• Cell volume: 2787.1 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No