Crystallography Open Database

Information card for entry 1514839

Preview

Coordinates	1514839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H84 B F24 N3 Ni O
Calculated formula	C87 H84 B F24 N3 Ni O
SMILES	FC(c1cc(cc(c1)[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)C(F)(F)F)(F)F.Cc1cc(C)c2c(c1)C[Ni]([NH2]c1c2cccc1c1c(C)cc(cc1C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCOCC
Title of publication	Single-electron oxidation of N-heterocyclic carbene-supported nickel amides yielding benzylic C‒H activation
Authors of publication	Laskowski, C. A.; Morello, G. R.; Saouma, C. T.; Cundari, T. R.; Hillhouse, G. L.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	170
a	12.9077 ± 0.0017 Å
b	34.624 ± 0.004 Å
c	19.65 ± 0.003 Å
α	90°
β	107.756 ± 0.002°
γ	90°
Cell volume	8363.6 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1426
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2497
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1514839.cif
110282	2014-04-18	cif/ Adding structures of 1514837, 1514838, 1514839, 1514840, 1514841 via cif-deposit CGI script.	1514839.cif