Crystallography Open Database

Information card for entry 4111849

Preview

Coordinates	4111849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H46 B2 Fe Li2 N4 O4
Calculated formula	C28 H46 B2 Fe Li2 N4 O4
Title of publication	A Joint Experimental and Theoretical Study of Cation-π Interactions: Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li+, Na+, K+, Rb+, Cs+)
Authors of publication	Alireza Haghiri Ilkhechi; Jose M. Mercero; Iñaki Silanes; Michael Bolte; Matthias Scheibitz; Hans-Wolfram Lerner; Jesus M. Ugalde; Matthias Wagner
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10656 - 10666
a	15.721 ± 0.005 Å
b	16.515 ± 0.006 Å
c	21.159 ± 0.007 Å
α	84.86 ± 0.03°
β	83.56 ± 0.03°
γ	65.71 ± 0.03°
Cell volume	4970 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3584
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.264
Weighted residual factors for all reflections included in the refinement	0.3683
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111849.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4111849.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111849.cif
63461	2012-08-01	cif/ Adding structures of 4111849 via cif-deposit CGI script.	4111849.cif