Information card for entry 7061241

Structure parameters

• Formula: C49 H37 Cl N4 O2 P2 Ru S
• Calculated formula: C49 H37 Cl N4 O2 P2 Ru S
• SMILES: [Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N(c2sc3ccccc3n2)C(=O)c2[n]1ccnc2)C#[O]
• 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: 21.3269 ± 0.0017 Å
• b: 12.2526 ± 0.001 Å
• c: 37.414 ± 0.003 Å
• α: 90°
• β: 97.809 ± 0.004°
• γ: 90°
• Cell volume: 9686 ± 1.4 ų
• Cell temperature: 100.05 K
• Ambient diffraction temperature: 100.05 K
• Number of distinct elements: 8
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No