Information card for entry 1507977

Structure parameters

• Formula: C20 H37 N2 O P Ru
• Calculated formula: C20 H37 N2 O P Ru
• SMILES: [RuH2]12([P](Cc3[n]2c(ccc3)C[N]1(CC)CC)(C(C)(C)C)C(C)(C)C)C#[O]
• Title of publication: Efficient hydrogenation of organic carbonates, carbamates and formates indicates alternative routes to methanol based on CO2 and CO.
• Authors of publication: Balaraman, Ekambaram; Gunanathan, Chidambaram; Zhang, Jing; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 609 - 614
• a: 12.71 ± 0.003 Å
• b: 13.992 ± 0.003 Å
• c: 12.838 ± 0.003 Å
• α: 90°
• β: 108.43 ± 0.03°
• γ: 90°
• Cell volume: 2166 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No