Information card for entry 1565541

Structure parameters

• Formula: C18 H15 Cl2 N5 O2 Ru S
• Calculated formula: C18 H15 Cl2 N5 O2 Ru S
• SMILES: [Ru]1(Cl)(Cl)([O]=C(N=C2Sc3c(N2)cccc3)c2[n]1cccc2)([N]#CC)C#[O].C(#N)C
• 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: 8.1187 ± 0.0006 Å
• b: 11.9641 ± 0.0007 Å
• c: 12.2397 ± 0.0008 Å
• α: 74.092 ± 0.003°
• β: 86.817 ± 0.004°
• γ: 70.785 ± 0.003°
• Cell volume: 1078.86 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2013
• 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