Crystallography Open Database

Information card for entry 4102167

Preview

Coordinates	4102167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.5 H87 Fe N3 P3 Si
Calculated formula	C53.4 H86.85 Fe N2.97 P3 Si
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	15.0449 ± 0.0008 Å
b	15.0449 ± 0.0008 Å
c	81.101 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	15897.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4102167.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102167.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102167.cif
25018	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102167 via cif-deposit CGI script.	4102167.cif