Crystallography Open Database

Information card for entry 4109828

Preview

Coordinates	4109828.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Me5C5)Fe[(t-Bu2MeSi)3PhGeSi2C2], Heavy Ferrocene
Formula	C45 H84 Fe Ge Si5
Calculated formula	C45 H84 Fe Ge Si5
SMILES	[Ge]12([Si]3([Fe]4567891([Si]3([Si](C)(C(C)(C)C)C(C)(C)C)[CH]5=[C]24c1ccccc1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C
Title of publication	Heavy Ferrocene: A Sandwich Complex Containing Si and Ge Atoms
Authors of publication	Vladimir Ya. Lee; Risa Kato; Akira Sekiguchi; Andreas Krapp; Gernot Frenking
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10340 - 10341
a	9.932 ± 0.0005 Å
b	11.929 ± 0.0006 Å
c	21.983 ± 0.0006 Å
α	82.796 ± 0.003°
β	87.779 ± 0.003°
γ	81.784 ± 0.002°
Cell volume	2556.9 ± 0.2 Å³
Cell temperature	120 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	0.0702
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109828.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109828.cif
58606	2012-05-29	cif/ Adding structures of 4109828 via cif-deposit CGI script.	4109828.cif