Crystallography Open Database

Information card for entry 4102650

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Coordinates	4102650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H54 Cl8 N4 Ni O4
Calculated formula	C60 H54 Cl8 N4 Ni O4
Title of publication	Arrested Catalysis: Controlling Kumada Coupling Activity via a Redox-Active N-Heterocyclic Carbene
Authors of publication	Andrew G. Tennyson; Vincent M. Lynch; Christopher W. Bielawski
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	9420 - 9429
a	14.1385 ± 0.0005 Å
b	27.79 ± 0.0008 Å
c	15.1434 ± 0.0005 Å
α	90°
β	93.491 ± 0.002°
γ	90°
Cell volume	5938.9 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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