Information card for entry 4106163

Structure parameters

• Formula: C26 H30 N4 O6 Ru2
• Calculated formula: C26 H30 N4 O6 Ru2
• SMILES: [Ru]123([Ru]4([O]=C(N2Cc2[n]3cccc2)C(C)(C)C)(N(C(=[O]1)C(C)(C)C)Cc1[n]4cccc1)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Highly Regioselective Carbonylation of Unactivated C(sp3)-H Bonds by Ruthenium Carbonyl
• Authors of publication: Nao Hasegawa; Valentine Charra; Satoshi Inoue; Yoshiya Fukumoto; Naoto Chatani
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8070 - 8073
• a: 9.6581 ± 0.0003 Å
• b: 11.809 ± 0.0005 Å
• c: 12.4453 ± 0.0005 Å
• α: 86.483 ± 0.001°
• β: 88.47 ± 0.001°
• γ: 76.059 ± 0.001°
• Cell volume: 1374.91 ± 0.09 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.527
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No