Information card for entry 1565543

Structure parameters

• Formula: C17 H21 Cl2 N3 O3 Ru S3
• Calculated formula: C17 H21 Cl2 N3 O3 Ru S3
• SMILES: [Ru]1([S](=O)(C)C)(Cl)([S](=O)(C)C)(Cl)[O]=C(N=C2Sc3c(N2)cccc3)c2[n]1cccc2
• 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: 12.0368 ± 0.0003 Å
• b: 11.7297 ± 0.0003 Å
• c: 15.8171 ± 0.0004 Å
• α: 90°
• β: 91.623 ± 0.002°
• γ: 90°
• Cell volume: 2232.29 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No