Information card for entry 7118598

Structure parameters

• Formula: C26 H41 Br2 Fe N P2
• Calculated formula: C26 H41 Br2 Fe N P2
• SMILES: Br[Fe]1(Br)[P](c2ccccc2C[NH]1Cc1ccccc1P(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Selective hydrogenation of nitriles to primary amines catalyzed by a novel iron complex.
• Authors of publication: Chakraborty, Subrata; Leitus, Gregory; Milstein, David
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 1812 - 1815
• a: 12.014 ± 0.002 Å
• b: 15.518 ± 0.003 Å
• c: 15.75 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2936.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0435
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No