Information card for entry 1565545

Structure parameters

• Formula: C50 H39 N3 O2 P2 Ru S
• Calculated formula: C50 H39 N3 O2 P2 Ru S
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N(c2sc3c(n2)cccc3)C(=O)c2[n]1cccc2)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: 10.8987 ± 0.0004 Å
• b: 16.1704 ± 0.0005 Å
• c: 24.0492 ± 0.0008 Å
• α: 90°
• β: 91.034 ± 0.003°
• γ: 90°
• Cell volume: 4237.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No