Crystallography Open Database

Information card for entry 4128291

Preview

Coordinates	4128291.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neipn21
Formula	C61 H92 Br0.6 Cl0.4 Fe Mg N5 O5
Calculated formula	C61 H92 Br0.598 Cl0.402 Fe Mg N5 O5
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	22.6754 ± 0.0005 Å
b	12.315 ± 0.0007 Å
c	24.0776 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6723.6 ± 0.5 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.2054
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
221413 (current)	2019-11-03	cif/ Adding structures of 4128291 via cif-deposit CGI script.	4128291.cif