Crystallography Open Database

Information card for entry 4081558

Preview

Coordinates	4081558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Fe O4
Calculated formula	C16 H18 Fe O4
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)OCC)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OCC
Title of publication	Large-Scale Preparation of 1,1′-Ferrocenedicarboxylic Acid, a Key Compound for the Synthesis of 1,1′-Disubstituted Ferrocene Derivatives
Authors of publication	Petrov, Alex R.; Jess, Kristof; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5946
a	13.7576 ± 0.0004 Å
b	10.1798 ± 0.0002 Å
c	10.6675 ± 0.0002 Å
α	90°
β	104.088 ± 0.002°
γ	90°
Cell volume	1449.04 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178704 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081558.cif
89757	2013-11-10	cif/ Adding structures of 4081558, 4081559, 4081560 via cif-deposit CGI script.	4081558.cif