Crystallography Open Database

Information card for entry 4118610

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Coordinates	4118610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H80 F6 N6 Ni2
Calculated formula	C70 H80 F6 N6 Ni2
Title of publication	The Discovery of [Ni(NHC)RCN]2 Species and Their Role as Cycloaddition Catalysts for the Formation of Pyridines
Authors of publication	Ryan M. Stolley; Hung A. Duong; David R. Thomas; Janis Louie
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	15154 - 15162
a	11.2679 ± 0.0002 Å
b	12.7149 ± 0.0003 Å
c	23.5803 ± 0.0005 Å
α	103.003 ± 0.0012°
β	93.2032 ± 0.0013°
γ	99.1686 ± 0.0011°
Cell volume	3234.86 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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