Crystallography Open Database

Information card for entry 4034597

Preview

Coordinates	4034597.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
223082 (current)	2019-11-04	cif/ Adding structures of 4034597 via cif-deposit CGI script.	4034597.cif