Information card for entry 4121112

Structure parameters

• Formula: C39 H55 N2 O2 P2 Re
• Calculated formula: C39 H55 N2 O2 P2 Re
• SMILES: [Re]123([P](C(c4[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc4)/C(=C/c1ccccc1)N3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].c1ccccc1
• 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: 12.124 ± 0.002 Å
• b: 13.337 ± 0.003 Å
• c: 13.581 ± 0.003 Å
• α: 113.99 ± 0.03°
• β: 91.15 ± 0.03°
• γ: 106.97 ± 0.02°
• Cell volume: 1894.6 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No