Information card for entry 7056471

Structure parameters

• Formula: C48 H42 N2 O4 P2 Ru S
• Calculated formula: C48 H42 N2 O4 P2 Ru S
• SMILES: [Ru]12(SC([N]32CCCC3)c2c(O1)ccc(N(=O)=O)c2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Versatile coordination ability of thioamide ligand in Ru(ii) complexes: synthesis, computational studies, in vitro anticancer activity and apoptosis induction
• Authors of publication: Kumar, Ramasamy Raj; Ramesh, Rengan; Małecki, Jan Grzegorz
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9130 - 9141
• a: 14.918 ± 0.0006 Å
• b: 15.6202 ± 0.0006 Å
• c: 18.34 ± 0.0009 Å
• α: 90°
• β: 92.113 ± 0.004°
• γ: 90°
• Cell volume: 4270.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No