Information card for entry 4121090

Structure parameters

• Formula: C19 H17.2 N O3.1 Ru
• Calculated formula: C19 H17 N O3.1 Ru
• Title of publication: Ruthenium Catalyzed Hydrohydroxyalkylation of Isoprene with Heteroaromatic Secondary Alcohols: Isolation and Reversible Formation of the Putative Metallacycle Intermediate
• Authors of publication: Boyoung Y. Park; T. Patrick Montgomery; Victoria J. Garza; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16320 - 16323
• a: 8.0576 ± 0.0018 Å
• b: 9.927 ± 0.002 Å
• c: 21.084 ± 0.005 Å
• α: 90°
• β: 93.986 ± 0.003°
• γ: 90°
• Cell volume: 1682.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No