Crystallography Open Database

Information card for entry 1515420

Preview

Coordinates	1515420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H69 B F24 N5 Ni
Calculated formula	C74 H69 B F24 N5 Ni
SMILES	[Ni](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[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(C(F)(F)F)c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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	20.61 ± 0.003 Å
b	12.802 ± 0.0015 Å
c	30.984 ± 0.004 Å
α	90°
β	95.837 ± 0.002°
γ	90°
Cell volume	8132.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0792
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	1515420.cif
111806	2014-04-28	cif/ Adding structures of 1515417, 1515418, 1515419, 1515420 via cif-deposit CGI script.	1515420.cif