Crystallography Open Database

Information card for entry 4518998

Preview

Coordinates	4518998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H80 I2 N2 Ni2 O6.5
Calculated formula	C50 H80 I2 N2 Ni2 O6.5
Title of publication	Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)
Authors of publication	Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	16
Pages of publication	10208 - 10222
a	12.7775 ± 0.0013 Å
b	14.7475 ± 0.0015 Å
c	15.2774 ± 0.0016 Å
α	73.188 ± 0.004°
β	86.253 ± 0.004°
γ	70.648 ± 0.004°
Cell volume	2598.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268427 (current)	2021-09-03	cif/ Adding structures of 4518997, 4518998, 4518999, 4519000, 4519001, 4519002 via cif-deposit CGI script.	4518998.cif