Information card for entry 1557075

Structure parameters

• Formula: C55 H67 N3 O6 P2 Ru
• Calculated formula: C55 H67 N3 O6 P2 Ru
• SMILES: [RuH]12([P](c3ccccc3)(c3ccccc3)CC[NH]2CC[P]1(c1ccccc1)c1ccccc1)(N(C=O)c1ccccc1)C#[O].O1CCCC1.N(c1ccccc1)C=O.O1CCCC1.O1CCCC1
• Title of publication: Rational selection of co-catalysts for the deaminative hydrogenation of amides.
• Authors of publication: Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martín; Nova, Ainara
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2225 - 2230
• a: 17.5623 ± 0.0006 Å
• b: 13.934 ± 0.0004 Å
• c: 20.8795 ± 0.0007 Å
• α: 90°
• β: 92.113 ± 0.002°
• γ: 90°
• Cell volume: 5106 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0874
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No