Crystallography Open Database

Information card for entry 4088454

Preview

Coordinates	4088454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H71 Fe N3 Si2
Calculated formula	C53 H71 Fe N3 Si2
SMILES	C1(c2ccccc2)([C]23=[CH]4C=CC(C2[Fe]134(C#[N]C1CCCCC1)(C#[N]C1CCCCC1)C#[N]C1CCCCC1)C(c1ccccc1)(c1ccccc1)[Si](C)(C)C)[Si](C)(C)C
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	9.9754 ± 0.0006 Å
b	22.594 ± 0.0014 Å
c	21.3086 ± 0.0014 Å
α	90°
β	96.412 ± 0.0015°
γ	90°
Cell volume	4772.6 ± 0.5 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4088454.cif