Crystallography Open Database

Information card for entry 4088456

Preview

Coordinates	4088456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Cl Fe N2 Si
Calculated formula	C26 H31 Cl Fe N2 Si
SMILES	[Fe](Cl)(C([Si](C)(C)C)c1ccccc1)([n]1ccccc1)[n]1ccccc1.c1ccccc1
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	16.7047 ± 0.0013 Å
b	9.9238 ± 0.0008 Å
c	17.9359 ± 0.0014 Å
α	90°
β	117.395 ± 0.0011°
γ	90°
Cell volume	2639.9 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4088456.cif
237585	2019-11-24	cif/ Adding structures of 4088449, 4088450, 4088451, 4088452, 4088453, 4088454, 4088455, 4088456 via cif-deposit CGI script.	4088456.cif