Crystallography Open Database

Information card for entry 4102168

Preview

Coordinates	4102168.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[SiPiPr3]Fe(NHTol)
Formula	C43 H62 Fe N P3 Si
Calculated formula	C43 H62 Fe N P3 Si
SMILES	[Fe]123(Nc4ccc(cc4)C)[P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C
Title of publication	Catalytic N-N Coupling of Aryl Azides To Yield Azoarenes via trigonal Bipyramid Iron-Nitrene Intermediates
Authors of publication	Neal P. Mankad; Peter Müller; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4083 - 4085
a	13.4209 ± 0.0018 Å
b	14.619 ± 0.002 Å
c	21.192 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4157.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0587
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178767 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/21.	4102168.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102168.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102168.cif
25019	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102168 via cif-deposit CGI script.	4102168.cif