Crystallography Open Database

Information card for entry 4064663

Preview

Coordinates	4064663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 I N3 Ni
Calculated formula	C12 H14 I N3 Ni
Title of publication	Intramolecular Nitrile C‒H Bond Activation in Nickel NHC Complexes: A Route to New Nickelacycles
Authors of publication	Oertel, Anna Magdalena; Freudenreich, Julien; Gein, Jordan; Ritleng, Vincent; Veiros, Luis F.; Chetcuti, Michael J.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	12
Pages of publication	3400
a	9.1418 ± 0.0004 Å
b	17.7148 ± 0.0008 Å
c	9.211 ± 0.0003 Å
α	90°
β	109.206 ± 0.002°
γ	90°
Cell volume	1408.65 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
178540 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/46.	4064663.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064663.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064663.cif
32986	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064662, 4064663, 4064664, 4064665 via cif-deposit CGI script.	4064663.cif