Information card for entry 1552050

Structure parameters

• Formula: C22 H31 N2 O3 P Ru
• Calculated formula: C22 H31 N2 O3 P Ru
• SMILES: C(#[O])[RuH]12([n]3c(c4cccc[n]14)cccc3C[P]2(C(C)(C)C)C(C)(C)C)OC(=O)C
• Title of publication: Catalytic transformation of alcohols to carboxylic acid salts and H2 using water as the oxygen atom source
• Authors of publication: Ekambaram Balaraman; Eugene Khaskin; Gregory Leitus; David Milstein
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 122 - 125
• a: 8.246 ± 0.0016 Å
• b: 16.988 ± 0.003 Å
• c: 16.411 ± 0.003 Å
• α: 90°
• β: 101.3 ± 0.03°
• γ: 90°
• Cell volume: 2254.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No