Information card for entry 7061239

Structure parameters

• Formula: C50 H40 Cl2 N4 O2 P2 Ru S
• Calculated formula: C50 H40 Cl2 N4 O2 P2 Ru S
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccncc2C(=O)N1c1sc2c(n1)cccc2)C#[O].ClCCl
• 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: 12.1017 ± 0.0006 Å
• b: 13.8083 ± 0.0007 Å
• c: 27.2988 ± 0.0014 Å
• α: 90°
• β: 101.929 ± 0.002°
• γ: 90°
• Cell volume: 4463.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.05 K
• Number of distinct elements: 8
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No