Crystallography Open Database

Information card for entry 4128289

Preview

Coordinates	4128289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H96 Br0.69 Cl0.31 Fe Mg O8
Calculated formula	C64 H96 Br0.691 Cl0.309 Fe Mg O8
Title of publication	Mechanism of the Bis(imino)pyridine-Iron-Catalyzed Hydromagnesiation of Styrene Derivatives.
Authors of publication	Neate, Peter G. N.; Greenhalgh, Mark D.; Brennessel, William W.; Thomas, Stephen P.; Neidig, Michael L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	25
Pages of publication	10099 - 10108
a	11.944 ± 0.0001 Å
b	13.0469 ± 0.0002 Å
c	21.0494 ± 0.0002 Å
α	72.339 ± 0.001°
β	80.743 ± 0.001°
γ	74.699 ± 0.001°
Cell volume	3003.11 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0635
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221411 (current)	2019-11-03	cif/ Adding structures of 4128289 via cif-deposit CGI script.	4128289.cif