Crystallography Open Database

Information card for entry 4128290

Preview

Coordinates	4128290.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neipn01
Formula	C67 H112 Br0.67 Cl0.33 Fe Mg N3 O7.5
Calculated formula	C67 H112 Br0.6709 Cl0.3291 Fe Mg N3 O7.5
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	11.4045 ± 0.0018 Å
b	22.533 ± 0.004 Å
c	26.176 ± 0.004 Å
α	90°
β	99.122 ± 0.003°
γ	90°
Cell volume	6641.6 ± 1.9 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
221412 (current)	2019-11-03	cif/ Adding structures of 4128290 via cif-deposit CGI script.	4128290.cif