Information card for entry 4130634

Structure parameters

• Formula: C29 H41 N O2 P2 Ru
• Calculated formula: C29 H41 N O2 P2 Ru
• SMILES: [RuH]12([P](Cc3cccc4Cc5cccc(C[P]1(C(C)C)C(C)C)c5N2c34)(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Highly Efficient Process for Production of Biofuel from Ethanol Catalyzed by Ruthenium Pincer Complexes.
• Authors of publication: Xie, Yinjun; Ben-David, Yehoshoa; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9077 - 9080
• a: 26.389 ± 0.0006 Å
• b: 26.389 ± 0.0006 Å
• c: 8.1302 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5661.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No