Crystallography Open Database

Information card for entry 4085064

Preview

Coordinates	4085064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Cl2 Fe N3 O2
Calculated formula	C30 H24 Cl2 Fe N3 O2
SMILES	[Fe]12(Cl)(Cl)[N]3[C@@H](c4ccccc4)COC=3c3ccccc3N1c1ccccc1C1OC[C@@H]([N]2=1)c1ccccc1
Title of publication	Iron Pincer Complexes as Catalysts and Intermediates in Alkyl‒Aryl Kumada Coupling Reactions
Authors of publication	Bauer, Gerald; Wodrich, Matthew D.; Scopelliti, Rosario; Hu, Xile
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	289
a	9.829 ± 0.004 Å
b	13.481 ± 0.003 Å
c	19.904 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2637.4 ± 1.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.088
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178739 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50.	4085064.cif
130795	2015-02-04	cif/ Updating files of 4085064, 4085065, 4085066 Original log message: Adding full bibliography for 4085064--4085066.cif.	4085064.cif
128977	2014-12-21	cif/ Adding structures of 4085064, 4085065, 4085066 via cif-deposit CGI script.	4085064.cif