Information card for entry 4034597

Structure parameters

• Common name: Iron tricarbonyl triaminocyclopentadienyl tetrafuloroborate
• Chemical name: Iron tricarbonyl triaminocyclopentadienyl tetrafuloroborate
• Formula: C27 H27 B F4 Fe N3 O3
• Calculated formula: C27 H27 B F4 Fe N3 O3
• SMILES: [Fe]1234([C]5(c6ccccc6)[C]1(=NC(C)C)[C]2(c1ccccc1)=[C]13[C]4=5N(CCN1C)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Room-Temperature Chemoselective Reductive Alkylation of Amines Catalyzed by a Well-Defined Iron(II) Complex Using Hydrogen.
• Authors of publication: Lator, Alexis; Gaillard, Quentin Gaignard; Mérel, Delphine S; Lohier, Jean-François; Gaillard, Sylvain; Poater, Albert; Renaud, Jean-Luc
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6813 - 6829
• a: 8.8011 ± 0.0004 Å
• b: 16.3251 ± 0.0007 Å
• c: 21.7086 ± 0.001 Å
• α: 104.967 ± 0.002°
• β: 99.429 ± 0.002°
• γ: 98.308 ± 0.002°
• Cell volume: 2914.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No