Information card for entry 7159631

Structure parameters

• Formula: C19 H16 Cl N2 O P Pd S
• Calculated formula: C19 H16 Cl N2 O P Pd S
• SMILES: [Pd]12(Cl)[S]=P(CN2C(=O)c2[n]1cccc2)(c1ccccc1)c1ccccc1
• 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: 9.243 ± 0.0011 Å
• b: 10.507 ± 0.0012 Å
• c: 19.92 ± 0.002 Å
• α: 90°
• β: 102.649 ± 0.002°
• γ: 90°
• Cell volume: 1887.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No