Crystallography Open Database

Information card for entry 1567463

Preview

Coordinates	1567463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H38 Fe O P4
Calculated formula	C17 H38 Fe O P4
SMILES	[FeH]12([P](CC[P]1(C)C)(C)C)([P](CC[P]2(C)C)(C)C)c1oc(cc1)C
Title of publication	Iron-catalysed Alkene and Heteroarene H/D Exchange by Reversible Protonation of Iron-hydride Intermediates
Authors of publication	Britton, Luke; Docherty, Jamie; Sklyaruk, Jan; Cooney, Jessica; Nichol, Gary Stephen; Dominey, Andrew; Thomas, Stephen P.
Journal of publication	Chemical Science
Year of publication	2022
a	8.9533 ± 0.0002 Å
b	10.1488 ± 0.0003 Å
c	13.3681 ± 0.0004 Å
α	90.181 ± 0.002°
β	106.444 ± 0.003°
γ	106.68 ± 0.002°
Cell volume	1111.27 ± 0.06 Å³
Cell temperature	119.99 ± 0.1 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277207 (current)	2022-08-12	cif/ Adding structures of 1567462, 1567463, 1567464 via cif-deposit CGI script.	1567463.cif