Crystallography Open Database

Information card for entry 4516714

Preview

Coordinates	4516714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 Fe N4 O5
Calculated formula	C42 H50 Fe N4 O5
SMILES	[Fe]12(Oc3c(N4C=1N(CC4)c1c(cc(cc1C)C)C)cc(OC)cc3)Oc1c(N3C=2N(CC3)c2c(cc(cc2C)C)C)cc(OC)cc1.O1CCCC1
Title of publication	Markovnikov-Selective, Activator-Free Iron-Catalyzed Vinylarene Hydroboration
Authors of publication	MacNair, Alistair J.; Millet, Clément R. P.; Nichol, Gary S.; Ironmonger, Alan; Thomas, Stephen P.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	7217
a	15.49431 ± 0.00014 Å
b	16.23501 ± 0.00013 Å
c	15.84297 ± 0.00016 Å
α	90°
β	107.287 ± 0.001°
γ	90°
Cell volume	3805.28 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239481 (current)	2019-11-24	cif/ Adding structures of 4516714 via cif-deposit CGI script.	4516714.cif