Crystallography Open Database

Information card for entry 4074581

Preview

Coordinates	4074581.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex 2a
Chemical name	complex 2a
Formula	C30 H36 Fe N2 O Si
Calculated formula	C30 H36 Fe N2 O Si
SMILES	[Fe]1234([Si](N(c5ccccc5)c5ccccc5)(C)C)([n]5ccccc5)(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Insertion of Pyridine into an Iron−Silicon Bond and Photochemical Conversion of the Insertion Product Cp*(OC)Fe{η3(C,C,C)-C5H5NSiMe2NPh2} to a Sandwich Compound
Authors of publication	Iwata, Masatoshi; Okazaki, Masaaki; Tobita, Hiromi
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	26
Pages of publication	6115
a	11.4245 ± 0.0004 Å
b	16.9079 ± 0.0005 Å
c	13.866 ± 0.0003 Å
α	90°
β	92.431 ± 0.002°
γ	90°
Cell volume	2676.01 ± 0.14 Å³
Cell temperature	150.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation probe	x-ray
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
178634 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45.	4074581.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074581.cif
48460	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074581 via cif-deposit CGI script.	4074581.cif