Information card for entry 4515582

Structure parameters

• Formula: C25 H40 N3 O2 P2 Re
• Calculated formula: C25 H40 N3 O2 P2 Re
• SMILES: [ReH]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])C#[O].c1ccccc1
• Title of publication: Chemoselective Hydrogenation of Aldehydes under Mild, Base-Free Conditions: Manganese Outperforms Rhenium.
• Authors of publication: Glatz, Mathias; Stöger, Berthold; Himmelbauer, Daniel; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4009 - 4016
• a: 10.1881 ± 0.0007 Å
• b: 13.7426 ± 0.0011 Å
• c: 20.6392 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2889.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No