Crystallography Open Database

Information card for entry 4081559

Preview

Coordinates	4081559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Fe N2 O2
Calculated formula	C15 H11 Fe N2 O2
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	7.8985 ± 0.0007 Å
b	9.1385 ± 0.0008 Å
c	10.3167 ± 0.0008 Å
α	112.101 ± 0.008°
β	91.731 ± 0.007°
γ	112.435 ± 0.008°
Cell volume	624.46 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0252
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4081559.cif
89757	2013-11-10	cif/ Adding structures of 4081558, 4081559, 4081560 via cif-deposit CGI script.	4081559.cif