Information card for entry 7056770

Structure parameters

• Formula: C55 H43 N3 O3 P2 Ru S
• Calculated formula: C55 H43 N3 O3 P2 Ru S
• SMILES: [Ru]12(SC(=N[N]1=C(c1c2c2ccccc2oc1=O)C)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Cyclometallated ruthenium(ii) complexes with 3-acetyl-2[H]-chromene-2-one derived CNS chelating ligand systems: synthesis, X-ray characterization and biological evaluation
• Authors of publication: Kalaiarasi, G.; Rajkumar, S. Rex Jeya; Dharani, S.; Fronczek, Frank R.; Muthukumar Nadar, M. S. A.; Prabhakaran, R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 336
• a: 12.809 ± 0.0008 Å
• b: 34.6852 ± 0.0019 Å
• c: 10.919 ± 0.0005 Å
• α: 90°
• β: 108.019 ± 0.004°
• γ: 90°
• Cell volume: 4613.2 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.1647
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.2881
• Weighted residual factors for all reflections included in the refinement: 0.3223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No