Crystallography Open Database

Information card for entry 7039568

Preview

Coordinates	7039568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 Cl2 Fe N4
Calculated formula	C12 H30 Cl2 Fe N4
SMILES	C1C[N]2(CC[N]3([Fe]2([N]1(C)C)(Cl)([N](CC3)(C)C)Cl)C)C
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	14.884 ± 0.003 Å
b	7.9168 ± 0.0016 Å
c	14.972 ± 0.003 Å
α	90°
β	104.91 ± 0.03°
γ	90°
Cell volume	1704.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	7039568.cif
188211	2016-11-08	cif/ Updating files of 7039568, 7039569, 7039570 Original log message: Adding full bibliography for 7039568--7039570.cif.	7039568.cif
183658	2016-06-17	cif/ Adding structures of 7039568, 7039569, 7039570 via cif-deposit CGI script.	7039568.cif