Crystallography Open Database

Information card for entry 4121375

Preview

Coordinates	4121375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Fe N2 O3 P
Calculated formula	C29 H41 Fe N2 O3 P
SMILES	[Fe]12([N](c3c(cccc3C(C)C)C(C)C)=C(C)c3[n]1c(O[P]2(C(C)(C)C)C(C)(C)C)ccc3)(C#[O])C#[O]
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	17.4863 ± 0.0017 Å
b	10.2818 ± 0.0009 Å
c	16.1659 ± 0.0013 Å
α	90°
β	98.045 ± 0.006°
γ	90°
Cell volume	2877.9 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1306
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.1931
Weighted residual factors for all reflections included in the refinement	0.229
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4121375.cif
107582	2014-03-20	cif/ Adding structures of 4121375 via cif-deposit CGI script.	4121375.cif