Crystallography Open Database

Information card for entry 4085065

Preview

Coordinates	4085065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cl Fe N3 O4
Calculated formula	C38 H40 Cl Fe N3 O4
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	16.2274 ± 0.0002 Å
b	16.2274 ± 0.0002 Å
c	13.1725 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3468.69 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4085065.cif
130795	2015-02-04	cif/ Updating files of 4085064, 4085065, 4085066 Original log message: Adding full bibliography for 4085064--4085066.cif.	4085065.cif
128977	2014-12-21	cif/ Adding structures of 4085064, 4085065, 4085066 via cif-deposit CGI script.	4085065.cif