Crystallography Open Database

Information card for entry 4121373

Preview

Coordinates	4121373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H43 Cl4 Fe N2 O P
Calculated formula	C28 H43 Cl4 Fe N2 O P
SMILES	[Fe]12([P](Oc3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)(C(C)(C)C)C(C)(C)C)(Cl)Cl.ClCCl
Title of publication	Phosphinite-Iminopyridine Iron Catalysts for Chemoselective Alkene Hydrosilylation
Authors of publication	Dongjie Peng; Yanlu Zhang; Xiaoyong Du; Lei Zhang; Xuebing Leng; Marc D. Walter; Zheng Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19154 - 19166
a	10.068 ± 0.003 Å
b	15.684 ± 0.004 Å
c	20.994 ± 0.006 Å
α	101.281 ± 0.005°
β	97.097 ± 0.004°
γ	90.207 ± 0.005°
Cell volume	3224.8 ± 1.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.1964
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121373.cif
107580	2014-03-20	cif/ Adding structures of 4121373 via cif-deposit CGI script.	4121373.cif