Information card for entry 4121110

Structure parameters

• Formula: C35 H60 N3 O2 P2 Re
• Calculated formula: C35 H60 N3 O2 P2 Re
• SMILES: [Re]123([P](C(c4[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc4)C(=N3)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].N#CC(C)(C)C
• Title of publication: Activation of Nitriles by Metal Ligand Cooperation. Reversible Formation of Ketimido- and Enamido-Rhenium PNP Pincer Complexes and Relevance to Catalytic Design
• Authors of publication: Matthias Vogt; Alexander Nerush; Mark A. Iron; Gregory Leitus; Yael Diskin-Posner; Linda J. W. Shimon; Yehoshoa Ben-David; David Milstein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17004 - 17018
• a: 12.4882 ± 0.0002 Å
• b: 22.718 ± 0.0004 Å
• c: 13.587 ± 0.0002 Å
• α: 90°
• β: 104.861 ± 0.001°
• γ: 90°
• Cell volume: 3725.79 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No