Crystallography Open Database

Information card for entry 4109291

Preview

Coordinates	4109291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H23 B F36 N2 Ni
Calculated formula	C53 H23 B F36 N2 Ni
SMILES	[Ni]12([CH2]=[CH]1C2)([N]#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N]#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	The Mechanism of Polymerization of Butadiene by "Ligand-Free" Nickel(II) Complexes
Authors of publication	Abby R. O'Connor; Peter S. White; Maurice Brookhart
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4142 - 4143
a	13.0417 ± 0.0017 Å
b	14.5598 ± 0.0019 Å
c	16.336 ± 0.002 Å
α	94.317 ± 0.002°
β	108.821 ± 0.002°
γ	104.061 ± 0.002°
Cell volume	2808 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.135
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.898
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
178838 (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 4/10/92.	4109291.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109291.cif
58056	2012-05-24	cif/ Adding structures of 4109291 via cif-deposit CGI script.	4109291.cif