Crystallography Open Database

Information card for entry 4089483

Preview

Coordinates	4089483.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	B1 in manuscript
Formula	C54.5 H60 B Cl F24 Ni O2 P2
Calculated formula	C54.5 H60 B Cl F24 Ni O2 P2
Title of publication	Mechanistic Details of the Nickel-Mediated Formation of Acrylates from CO2, Ethylene and Methyl Iodide
Authors of publication	Plessow, Philipp N.; Weigel, Laura; Lindner, Ronald; Schäfer, Ansgar; Rominger, Frank; Limbach, Michael; Hofmann, Peter
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	11
Pages of publication	3327
a	12.9017 ± 0.0014 Å
b	20.347 ± 0.002 Å
c	25.577 ± 0.003 Å
α	70.864 ± 0.003°
β	86.826 ± 0.003°
γ	74.241 ± 0.003°
Cell volume	6100.6 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1651
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.229
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
243655 (current)	2019-11-26	cif/ Adding structures of 4089483, 4089484, 4089485, 4089486, 4089487, 4089488 via cif-deposit CGI script.	4089483.cif