Information card for entry 7154043

Structure parameters

• Formula: C20 H29 N2 O3 P Ru
• Calculated formula: C20 H29 N2 O3 P Ru
• SMILES: c1cn(c2C[P](C3CCCCC3)(C3CCCCC3)[Ru](C#[O])(C#[O])(C#[O])[n]12)C
• Title of publication: Novel ruthenium-catalyst for hydroesterification of olefins with formates.
• Authors of publication: Profir, Irina; Beller, Matthias; Fleischer, Ivana
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 6972 - 6976
• a: 12.1519 ± 0.0004 Å
• b: 13.1631 ± 0.0004 Å
• c: 13.3186 ± 0.0004 Å
• α: 90°
• β: 99.585 ± 0.001°
• γ: 90°
• Cell volume: 2100.66 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0195
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153975
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No