Information card for entry 7134805

Structure parameters

• Formula: C53.25 H80.2 P2 Ru S2
• Calculated formula: C39 H46 P2 Ru S2
• Title of publication: A highly active sulfur based pincer ruthenium catalyst for CO2 hydrogenation
• Authors of publication: Mondragón-Díaz, Alexander; Kelley, Steven P.; Hazari, Nilay; Bernskoetter, Wesley H.
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 38
• Pages of publication: 6957 - 6960
• a: 10.0461 ± 0.0003 Å
• b: 25.5274 ± 0.0008 Å
• c: 17.2498 ± 0.0006 Å
• α: 90°
• β: 97.0994 ± 0.0012°
• γ: 90°
• Cell volume: 4389.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No