Crystallography Open Database

Information card for entry 1515417

Preview

Coordinates	1515417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H96 B Cl3 F24 N4 Ni2
Calculated formula	C100 H96 B Cl3 F24 N4 Ni2
SMILES	[Ni]12([Ni]34([Cl]1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[C]1(=[CH]3C=CC=C1)C24c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C.FC(F)(F)c1cc(cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(C(F)(F)F)c2)C(F)(F)F)c1)C(F)(F)F.ClCCl
Title of publication	Synthesis and carbene-transfer reactivity of dimeric nickel carbene cations supported by N-heterocyclic carbene ligands
Authors of publication	Laskowski, Carl A.; Hillhouse, Gregory L.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	2
Pages of publication	321
a	15.022 ± 0.003 Å
b	18.047 ± 0.004 Å
c	20.367 ± 0.004 Å
α	105.35 ± 0.004°
β	111.153 ± 0.004°
γ	100.049 ± 0.004°
Cell volume	4736.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515417.cif
111806	2014-04-28	cif/ Adding structures of 1515417, 1515418, 1515419, 1515420 via cif-deposit CGI script.	1515417.cif