Crystallography Open Database

Information card for entry 1514830

Preview

Coordinates	1514830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Fe O4 Si
Calculated formula	C20 H18 Fe O4 Si
SMILES	[Fe]1([CH2]=[C]1=C([Si](C)(C)C)c1cccc2ccccc12)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Studies of iron-mediated Pauson‒Khand reactions of 1,1-disubstituted-allenylsilanes: mechanistic implications for a reactive three-membered iron metallacycle
Authors of publication	Williams, David R.; Shah, Akshay A.; Mazumder, Shivnath; Baik, Mu-Hyun
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	238
a	7.151 ± 0.0008 Å
b	29.386 ± 0.003 Å
c	9.6851 ± 0.001 Å
α	90°
β	100.773 ± 0.002°
γ	90°
Cell volume	1999.4 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0443
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for all reflections	0.091
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.9951
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514830.cif
110278	2014-04-18	cif/ Adding structures of 1514830, 1514831 via cif-deposit CGI script.	1514830.cif