Information card for entry 1565540

Structure parameters

• Formula: C50 H38 Cl N3 O2 P2 Ru S
• Calculated formula: C50 H38 Cl N3 O2 P2 Ru S
• SMILES: [Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccccc2C(=O)N1c1sc2c(n1)cccc2)C#[O]
• Title of publication: Ruthenium(II) complexes of pyridine-carboxamide ligands bearing appended benzothiazole/benzimidazole rings: Structural diversity and catalysis
• Authors of publication: Vijayan, Paranthaman; Yadav, Samanta; Yadav, Sunil; Gupta, Rajeev
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119285
• a: 12.0945 ± 0.0004 Å
• b: 12.4586 ± 0.0003 Å
• c: 17.1428 ± 0.0005 Å
• α: 73.056 ± 0.003°
• β: 78.839 ± 0.003°
• γ: 65.55 ± 0.003°
• Cell volume: 2241.46 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No