Information card for entry 7061240

Structure parameters

• Formula: C16 H10 Cl2 N5 O3 Ru S
• Calculated formula: C16 H10 Cl2 N5 O3 Ru S
• SMILES: [Ru]1(Cl)(Cl)([n]2ccncc2C(=O)N1c1sc2ccccc2n1)(C#[O])C#[O].N#CC
• Title of publication: Carboxamide carbonyl-ruthenium(ii) complexes: detailed structural and mechanistic studies in the transfer hydrogenation of ketones
• Authors of publication: Kumah, Robert T.; Vijayan, Paranthaman; Ojwach, Stephen O.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 3146 - 3155
• a: 8.7777 ± 0.0007 Å
• b: 10.4016 ± 0.0007 Å
• c: 20.9559 ± 0.0014 Å
• α: 90°
• β: 97.071 ± 0.003°
• γ: 90°
• Cell volume: 1898.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 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: 0.0413
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No