Information card for entry 1559302

Structure parameters

• Chemical name: (iPr2NNN)RuCl2(CO)
• Formula: C14 H21 Cl2 N3 O2 Ru
• Calculated formula: C14 H21 Cl2 N3 O2 Ru
• SMILES: [Ru]12(Cl)(Cl)([n]3c(C=[N]2C(C)C)cccc3C=[N]1C(C)C)C#[O].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: 9.2304 ± 0.0005 Å
• b: 10.8098 ± 0.0006 Å
• c: 18.2395 ± 0.0011 Å
• α: 90°
• β: 96.278 ± 0.002°
• γ: 90°
• Cell volume: 1809 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No