Crystallography Open Database

Information card for entry 4121374

Preview

Coordinates	4121374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Br2 Fe N2 O P
Calculated formula	C19 H25 Br2 Fe N2 O P
SMILES	[Fe]12(Br)(Br)[n]3c(O[P]2(C(C)C)C(C)C)cccc3C(=[N]1c1ccccc1)C
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	10.111 ± 0.002 Å
b	12.582 ± 0.003 Å
c	18.628 ± 0.004 Å
α	107.715 ± 0.004°
β	90.048 ± 0.004°
γ	90.537 ± 0.005°
Cell volume	2257.3 ± 0.9 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	0.1109
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2439
Weighted residual factors for all reflections included in the refinement	0.265
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4121374.cif
107581	2014-03-20	cif/ Adding structures of 4121374 via cif-deposit CGI script.	4121374.cif