Crystallography Open Database

Information card for entry 7039569

Preview

Coordinates	7039569.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C14 H32 Cl Fe N4, 3(C2 H3 N), Cl
Formula	C20 H41 Cl2 Fe N7
Calculated formula	C20 H41 Cl2 Fe N7
SMILES	[Fe]123(Cl)[N]4(CC[N]3(CCC[N]1(CC[N]2(CCC4)C)C)C)C.[Cl-].C(#N)C.C(#N)C.N#CC
Title of publication	The influence of the ligand chelate effect on iron-amine-catalysed Kumada cross-coupling.
Authors of publication	Bedford, Robin B.; Brenner, Peter B.; Elorriaga, David; Harvey, Jeremy N.; Nunn, Joshua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15811 - 15817
a	8.4114 ± 0.0017 Å
b	13.145 ± 0.003 Å
c	13.243 ± 0.003 Å
α	65.49 ± 0.03°
β	81.5 ± 0.03°
γ	81.42 ± 0.03°
Cell volume	1311.4 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.206
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
188211 (current)	2016-11-08	cif/ Updating files of 7039568, 7039569, 7039570 Original log message: Adding full bibliography for 7039568--7039570.cif.	7039569.cif
183658	2016-06-17	cif/ Adding structures of 7039568, 7039569, 7039570 via cif-deposit CGI script.	7039569.cif