Information card for entry 1559301

Structure parameters

• Chemical name: (Cy2NNN)RuCl2(CO)
• Formula: C21.5 H32 Cl2 N3 O2.5 Ru
• Calculated formula: C21.5 H30 Cl2 N3 O2.5 Ru
• SMILES: [Ru]12(Cl)(Cl)([n]3c(C=[N]1C1CCCCC1)cccc3C=[N]2C1CCCCC1)C#[O].C(=O)(C)C.O
• Title of publication: Phosphine-free pincer-ruthenium catalyzed biofuel production: high rates, yields and turnovers of solventless alcohol alkylation
• Authors of publication: Das, Kanu; Yasmin, Eileen; Das, Babulal; Srivastava, Hemant Kumar; Kumar, Akshai
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 8347 - 8358
• a: 12.5519 ± 0.0009 Å
• b: 23.6646 ± 0.0018 Å
• c: 16.9746 ± 0.0012 Å
• α: 90°
• β: 94.02 ± 0.002°
• γ: 90°
• Cell volume: 5029.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No