Information card for entry 4121109

Structure parameters

• Formula: C32 H47 N2 O2 P2 Re
• Calculated formula: C32 H47 N2 O2 P2 Re
• SMILES: [Re]123([P](Cc4[n]2c(ccc4)C([P]1(C(C)(C)C)C(C)(C)C)C(=N3)c1ccccc1)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• 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: 8.9108 ± 0.0001 Å
• b: 18.0558 ± 0.0004 Å
• c: 20.938 ± 0.0004 Å
• α: 90°
• β: 106.449 ± 0.0014°
• γ: 90°
• Cell volume: 3230.87 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No