Crystallography Open Database

Information card for entry 4519000

4518999 << 4519000 >> 4519001

Preview

Coordinates	4519000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H55 I N Ni O P
Calculated formula	C34 H55 I N Ni O P
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	11.0239 ± 0.0009 Å
b	11.4716 ± 0.0009 Å
c	13.6693 ± 0.0011 Å
α	81.983 ± 0.003°
β	78.073 ± 0.003°
γ	75.856 ± 0.003°
Cell volume	1632.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4519000.cif