Crystallography Open Database

Information card for entry 4088449

Preview

Coordinates	4088449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H54 Cl Fe O P4
Calculated formula	C56 H54 Cl Fe O P4
SMILES	[Fe]12(Cl)([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C=C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
Title of publication	A Tertiary Carbon‒Iron Bond as an FeICl Synthon and the Reductive Alkylation of Diphosphine-Supported Iron(II) Chloride Complexes to Low-Valent Iron
Authors of publication	Tondreau, Aaron M.; Scott, Brian L.; Boncella, James M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1643
a	16.0131 ± 0.0014 Å
b	12.6637 ± 0.0011 Å
c	24.503 ± 0.002 Å
α	90°
β	105.754 ± 0.001°
γ	90°
Cell volume	4782.2 ± 0.7 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.307
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
237585 (current)	2019-11-24	cif/ Adding structures of 4088449, 4088450, 4088451, 4088452, 4088453, 4088454, 4088455, 4088456 via cif-deposit CGI script.	4088449.cif