Crystallography Open Database

Information card for entry 4065459

Preview

Coordinates	4065459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 B F4 N2 Ni O
Calculated formula	C29 H35 B F4 N2 Ni O
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni]1234([cH]5[cH]4[cH]3[cH]2[cH]15)[O]=C(C)C.[B](F)(F)(F)[F-]
Title of publication	Double Metalation of Acetone by a Nickel‒NHC Complex: Trapping of an Oxyallyl Ligand at a Dinickel Center
Authors of publication	Oertel, Anna Magdalena; Ritleng, Vincent; Busiah, Asleche; Veiros, Luis F.; Chetcuti, Michael J.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	23
Pages of publication	6495
a	17.9622 ± 0.0004 Å
b	15.4905 ± 0.0004 Å
c	26.4982 ± 0.0005 Å
α	90°
β	128.031 ± 0.001°
γ	90°
Cell volume	5807.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4065459.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065459.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065459.cif
33292	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065459, 4065460 via cif-deposit CGI script.	4065459.cif